160199-05-3|2,4-Dichlorobenzo[4,5]thieno[3,2-d]pyrimidine| Ambeed

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Quality Control of [ 160199-05-3 ] Purity: 95% SDS Specification

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Product Details of [ 160199-05-3 ]

CAS No. :	160199-05-3
Formula :	C₁₀H₄Cl₂N₂S
M.W :	255.12
SMILES Code :	ClC1=C2C(C3=CC=CC=C3S2)=NC(Cl)=N1
MDL No. :	MFCD13190347
InChI Key :	BSWVSKQCYPFXJF-UHFFFAOYSA-N
Pubchem ID :	57970085

Safety of [ 160199-05-3 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H332-H335
Precautionary Statements:	P261-P280-P305+P351+P338

Computational Chemistry of [ 160199-05-3 ] Show Less

Physicochemical Properties

Num. heavy atoms	15
Num. arom. heavy atoms	13
Fraction Csp3	0.0
Num. rotatable bonds	0
Num. H-bond acceptors	2.0
Num. H-bond donors	0.0
Molar Refractivity	64.94
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	54.02 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.72
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	4.57
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	4.15
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	3.11
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	4.87
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	3.88

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-4.94
Solubility	0.00291 mg/ml ; 0.0000114 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-5.43
Solubility	0.000952 mg/ml ; 0.00000373 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-5.51
Solubility	0.00079 mg/ml ; 0.0000031 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	Yes
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	Yes
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	Yes
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-4.61 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.51

Application In Synthesis of [ 160199-05-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 160199-05-3 ]

[ 160199-05-3 ] Synthesis Path-Downstream 1~35

1
[ 160199-05-3 ]
[ 124-40-3 ]
[ 952443-74-2 ]

Yield	Reaction Conditions	Operation in experiment
	In 1,4-dioxane; ethanol; water; at 40℃; for 1.0h;	(1) A mixture of <strong>[160199-05-3]2,4-dichlorobenzo[4,5]thieno[3,2-d]pyrimidine</strong> (1.0 g), 50% aqueous dimethyl amine (2 mL), ethanol (10 mL), and 1,4-dioxane (10 mL) was stirred at 40C for 1 h. Water was added to the reaction mixture, the resulting solids were collected by filtration and washed with water to obtain 2-chloro-4-dimethylamino-benzo[4,5]thieno[3,2-d]pyrimidine (0.98 g).

References: [1]Patent: EP2003131,2008,A1 .Location in patent: Page/Page column 51.

2
[ 160199-05-3 ]
[ 98-80-6 ]
4-chloro-6-phenyl-8-thia-3,5-diazatricyclo[7.4.0.0,]trideca-1⁽¹³⁾,2,4,6,9,11-hexaene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; for 7.0h;Inert atmosphere; Heating;	Under a nitrogen atmosphere, Intermediate H (15g, 57.8mmol) and phenylboronic acid (7.9g, 64.7mmol) was dissolved in 250 mL of tetrahydrofuran, was added 1.5M aqueous potassium carbonate (120 mL), was added tetrakis (triphenylphosphine)palladium (1.4g, 1.28mmol), after was heated with stirring for 7 hours. The temperature was lowered to normal temperature, separating and removing the aqueous layer, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure, chloroform and recrystallized from ethanol and dried, thereby producing an intermediate H2 (14.1g, yield 83%.
83%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; for 9.0h;Inert atmosphere; Heating;	Intermediate C2 (13 g, 51.0 mmol) and phenylboronic acid (6.8 g, 56.1 mmol) were dissolved in 200 mL of tetrahydrofuran in a nitrogen atmosphere, and a 1.5 M aqueous potassium carbonate solution (100 mL) (Triphenylphosphine) palladium (0.59 g, 0.51 mmol), and the mixture was heated with stirring for 9 hours. The reaction mixture was cooled to room temperature and the water layer was separated and removed. The organic layer was dried over anhydrous magnesium sulfate, concentrated under reduced pressure, recrystallized from chloroform and ethanol and dried to obtain Intermediate C3 (12.6 g, yield 83% + H] & lt; + & gt; = 297).
83%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; for 7.0h;Heating;	After <strong>[160199-05-3]2,4-dichlorobenzothieno[3,2-d]pyrimidine</strong> (15 g, 57.8 mmol) and phenylboronic acid (7.9 g, 64.7 mmol) were dissolved in 250 mL of tetrahydrofuran, 1.5 M of a potassium carbonate aqueous solution (120 mL) was added and tetrakis(triphenylphosphine)palladium (1.4 g, 1.28 mmol) were added thereto, and then stirred while heating for 7 hours. The temperature of the mixture was lowered to room temperature, the aqueous layer was separated and removed, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The resulting material was recrystallized using chloroform and ethyl acetate and dried to produce Compound E-1 (14.1 g, yield 83%, MS: [M+H]+=297).

81%	With tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; water; at 80 - 90℃;Alkaline conditions;	To a round bottom flask Sub 2-1(1) (5.1g, 20mmol) and the mixture, Sub 2-2(1) (2.9g, 24mmol), Pd (PPh3) 4 (0.7g,0.6mmol), NaOH (2.4 g, 60mmol), THF (60mL), placed water (30mL). Then heated to reflux while 80 C ~ 90 C. Aftercompletion of reaction, diluted with distilled water at room temperature and extracted with water and CH2Cl2. The resultingcompound was concentrated by drying the organic layer with MgSO4 silicagel column and recrystallized to obtain 4.8g of Sub2 (1a). (Yield: 81%)
81%	With tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; water; at 80 - 90℃;Alkaline conditions;	To a round bottom flask the SM-4-1 (4.9g, 20mmol), SM-5-1 (b) (5.5g, 24mmol), Pd(PPh3)4 (0.7g, 0.6mmol), NaOH (2.4g, 60mmol) , THF (60mL), and water (30mL) added. Then heated to reflux 80 C~90C. After completion of reaction, diluted with distilled water at room temperature and extracted with water and CH2Cl2. The resulting compound was concentrated by drying the organic layer with MgSO4 silicagel column and recrystallized to obtain 4.8g of Sub 4-1 (a). (Yield: 81%)
81%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; for 12.0h;Reflux;	The compound sub 1 (30 g, 118 mmol) and phenylboronic acid (16 g, 129 mmol) were dispersed in tetrahydrofuran (300 mL) and then a 2M aqueous potassium carbonate solution (aq. K2CO3) mmol) was added, and tetrakistriphenylphosphinopalladium [Pd (PPh3) 4] (4 g, 1 mol%) was added thereto, followed by stirring under reflux for 12 hours. The temperature was lowered to room temperature and the resulting solid was filtered. The filtered solid was recrystallized from tetrahydrofuran and ethyl acetate, filtered and then dried to give Compound E1 (28 g, yield 81%; MS: [M + H] + = 297).
81%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; for 12.0h;Reflux;	The compound sub 1 (30 g, 118 mmol) and phenylboronic acid (16 g, 129 mmol) were dispersed in tetrahydrofuran (300 mL) and then a 2M aqueous potassium carbonate solution (aq. K2CO3) mmol), tetrakis triphenylphosphinopalladium [Pd (PPh3) 4] (4 g, 1 mol%) was added, and the mixture was refluxed with stirring for 12 hours.The temperature was lowered to room temperature and the resulting solid was filtered. The filtered solid was recrystallized from tetrahydrofuran and ethyl acetate, filtered and dried to give compound E1 (28 g, yield 81%;
73%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 50℃; for 24.0h;Inert atmosphere;	To a 2 L flask was added 70.0 g (274.4 mmol) of Intermediate I-A48-2, 33.5 g (274.4 mmol) of phenylboronic acid, 94.8 g (686.0 mmol) of potassium carbonate, tetrakis(triphenylphosphine)palladium 15.9 g (13.7 mmol) was added to 800 mL of tetrahydrofuran and 400 mL of water, followed by heating to 50 C for 24 hours under a nitrogen stream. The resulting mixture was added to methanol (3000 mL), and the crystallized solid was filtered, then dissolved in monochlorobenzene, filtered through silica gel / celite, and then an organic solvent was removed in an appropriate amount, followed by recrystallization from methanol to obtain Intermediate I-A48-3 (59.4 g, 73% yield).
73%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 50℃; for 24.0h;Inert atmosphere;	70.0 g (274.4 mmol) of Intermediate B, 33.5 g (274.4 mmol) of phenylboronic acid, 94.8 g (686.0 mmol) of potassium carbonate, and 15.9 g (13.7 mmol) of tetrakis (triphenylphosphine) palladium (0) were added to 800 mE of 1 ,4-dioxane and 400 mE of water in a 2000 mE flask, and the mixture was heated under a nitrogen flow for 24 hours at 50 C. The obtained mixture was added to 3000 mE of methanol, and a solid crystallized therein was filtered, dissolved in monochlorobenzene, filtered with silica gel/Celite, and then, recrystallized with methanol afier removing an appropriate amount of an organic solvent to obtain Intermediate 13-2-1 (59.4 g, yield of 73%). calcd. C16H9C1N2S: C, 64.75; H, 3.06; Cl, 11.95; N, 9.44; 5, 10.80; found: C, 64.70; H, 3.02; Cl, 11.93; N, 9.40; 5, 10.73.
60%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 60℃; for 12.0h;Inert atmosphere;	Intermediate A (2) 20.0 g (78.4 mmol), phenylboronic acid11.0 g (90.15 mmol), potassium carbonate, 27.09 g (195.99 mmol), Pd(PPh3)4 (tetrakis(triphenylphosphine)palladium(0))4.53 g (3.9 mmol) in 1,4-dioxane 300 mL and water 150 ml were added to 1000 mLflask, heated to 60 degree C for 12 hours under a nitrogen flow. 1000 mL methanol was added to resulting mixture, crystallized solids were filtered, dissolved in monochlorobenzene, and filtered through silica gel /celite, after removing an appropriate amount of an organic solvent. Theresulting mixture was recrystallized from methanol to afford intermediate A(13.9 g, yield 60%).
60%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; for 12.0h;Reflux; Inert atmosphere;	In a 2000 mL round flask, 30.0 g (117.6 mmol) of Intermediate B, 15.77 g (129.4 mmol) of phenylboronic acid, Potassium carbonate 40.63 6.79 g (5.88 mmol) of Pd (PPh3) 4 (Tetrakis(triphenylphosphine) palladium (0)) was added to 600 mL of 1,4- dioxane and 200 mL of water, The mixture was heated under reflux in a nitrogen stream for 12 hours. The obtained horn The mixture was added to 1500 mL of methanol and the crystallized solid was filtered, then dissolved in monochlorobenzene, After filtration, an appropriate amount of an organic solvent was removed, and recrystallization with methanol gave Intermediate C (20.94 g, 60%).

References: [1]Patent: CN107915722,2018,A .Location in patent: Paragraph 0166-0168.
[2]Patent: KR2018/41607,2018,A .Location in patent: Paragraph 0189-0191.
[3]Patent: US2020/10476,2020,A1 .Location in patent: Paragraph 0202-0203.
[4]Patent: KR2016/10915,2016,A .Location in patent: Paragraph 0147; 0148; 0149.
[5]Patent: KR2015/133998,2015,A .Location in patent: Paragraph 0165-0167.
[6]Patent: KR2018/10165,2018,A .Location in patent: Paragraph 0223-0226.
[7]Patent: KR2018/10166,2018,A .Location in patent: Paragraph 0219; 0220; 0221.
[8]Patent: KR2017/10582,2017,A .Location in patent: Paragraph 0226; 0227; 0234; 0235.
[9]Patent: US2018/26205,2018,A1 .Location in patent: Paragraph 0142; 0147; 0148.
[10]Patent: KR2015/84662,2015,A .Location in patent: Paragraph 0378; 0384; 0385.
[11]Patent: KR2015/105906,2015,A .Location in patent: Paragraph 0348-0349; 0357-0359.
[12]Journal of Materials Chemistry C,2019,vol. 7,p. 7643 - 7653.
[13]Patent: KR2015/84657,2015,A .Location in patent: Paragraph 1173.

3
[ 160199-05-3 ]
[ 98-80-6 ]
C₃₄H₁₉N₃S₂ [ No CAS ]

References: [1]Patent: KR2016/10915,2016,A .

4
[ 160199-05-3 ]
C₄₆H₂₈N₄S [ No CAS ]

References: [1]Patent: KR2015/133998,2015,A .
[2]Patent: KR2015/105906,2015,A .

5
[ 160199-05-3 ]
C₅₂H₃₂N₄S [ No CAS ]

References: [1]Patent: KR2015/133998,2015,A .

6
[ 160199-05-3 ]
C₅₂H₃₂N₄S [ No CAS ]

References: [1]Patent: KR2015/133998,2015,A .

7
[ 160199-05-3 ]
C₄₀H₂₃N₃S₂ [ No CAS ]

References: [1]Patent: KR2015/133998,2015,A .

8
[ 160199-05-3 ]
[ 24388-23-6 ]
4-chloro-6-phenyl-8-thia-3,5-diazatricyclo[7.4.0.0,]trideca-1⁽¹³⁾,2,4,6,9,11-hexaene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
44%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 90℃;	The starting material, 2,4-dichlorobenzo [4,5] thieno [3,2-d] pyrimidine (70.84 g,277.7 mmol) dissolved in THF in a round bottom flask after, Sub 2-136 (62.33 g, 305.4mmol) , Pd (PPh3) 4 (12.83 g, 11.1 mmol), K2CO3 (115.13 g, 833 mmol), water wasadded and the resulting mixture was stirred at 90 C. After the reaction was completedCH2Cl2 and water, drying over MgSO4 the organic layer was extracted andrecrystallized silicagel column and the resulting compound and then concentrated to give36.26 g product: was obtained (yield: 44%).2.Sub 1A-9 Synthesis& Lt; Reaction Formula 6 & gt;[Image]

References: [1]Patent: KR2015/136942,2015,A .Location in patent: Paragraph 0137; 0144-0147.

9
[ 160199-05-3 ]
[ 86-74-8 ]
2,4-di(9H-carbazol-9-yl)benzo[4,5]thieno[3,2-d]pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%	With sodium hydride; In N,N-dimethyl-formamide; at 0 - 20℃; for 1.0h;	A 500 mL flask to 100ml DMF is added sodium hydride 2.8 g (32.2 mmol). The internal temperature of the flaskWas lowered to 0 , after addition of carbazole 11.8 g (70.5 mmol) slowly and stirred at 0 for 1 hour. Intermediate A 15.0g was stirred at room temperature for 1 hour and then added slowly (58.8 mmol) was then slowly allowed to warm to room temperature. At room temperature1 was quenched after a further time later, the reaction mixture was poured into ice / water. The aqueous solution was extracted with methylene chloride. UDrying the base layer over sodium sulfate and concentrated under vacuum. Compound was recrystallized with methanol, dissolved in methylene chlorideWater to give a 9 (13.6 g, yield 60%).

References: [1]Patent: KR2015/84657,2015,A .Location in patent: Paragraph 1209-1213.

10
[ 160199-05-3 ]
[ 1126522-69-7 ]
C₂₈H₁₆ClN₃S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; for 6.0h;Reflux; Inert atmosphere;	2000 mL round bottom flask 25.0 g intermediate A ( 98.5 mmol ) , phenyl-3 - Boro Nick ester - carbazole 40.01 g (108.35 mmol, dealer : Beijing Green Technology Guardee) , potassium carbonate 34.04 g (246.26 mmol), Pd ( PPh3) 4(Tetrakis (triphenylphosphine)? Palladium (0)) 5.7 g (4.93 mmol) and 1,4- dioxane 600 mL , placed in 300 mL waterGave was then heated to reflux for 6 hours in a nitrogen stream . Inflicting a mixture obtained therefrom in 1500 mL of methanolAfter filtration over a solid crystallized , it was dissolved in monochlorobenzene , and filtered through a silica gel / Celite , an appropriate amount of an organic solventAfter removal , by re-crystallization with methanol to give the intermediate 16 - A ( 31.85 g , yield 70% ) .

References: [1]Patent: KR2015/84657,2015,A .Location in patent: Paragraph 1194; 1202-1204.

11
[ 394-47-8 ]
[ 160199-05-3 ]

References: [1]Patent: KR2015/84657,2015,A .

12
[ 160199-05-3 ]
[ 5122-94-1 ]
C₂₂H₁₃ClN₂S [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .Location in patent: Paragraph 1175.

13
[ 1018670-15-9 ]
[ 160199-05-3 ]

Yield	Reaction Conditions	Operation in experiment
85%	With trichlorophosphate;	A 1000 mL round bottom flask on intermediate ( 1 ) ( benzo -1H- thieno [3,2-d] pyrimidine-2,4- dione ) ( 35 g , 0.16mol ) , and phosphorus oxychlorideA mixture of ( 600mL ) was stirred under reflux for 6 hours . The reaction mixture was cooled to ambient temperature , while vigorously stirringIce / poured into water, and to give a precipitate. Filter the reaction product obtained therefrom , intermediate A ( benzo -2,4- dichloro- thienylNo [3,2-d] pyrimidine ) to give ( 35g , 85 % , white solid) . Elemental analysis of the resulting intermediate A and NMR Analysis ResultsAnd it is as follows.
85%	With trichlorophosphate; for 6.0h;Reflux;	A mixture of intermediate (1) benzo-1H-thieno[3,2-d]pyrimidine-2,4-one(35 g, 0.16mol) and phosphorus oxychloride (600mL) was added to 1000 mL round-bottomed flask and stirred under reflux for 6 hours. The reaction mixture was cooled to ambient temperature, poured into ice / water with stirring vigorously, to produce a precipitate. The reaction product was filtered to obtain intermediate A (2) (benzo-2,4-dichlorothieno[3,2-d]pyrimidine) (35g,85%, white solid).
85%	With trichlorophosphate; for 6.0h;Reflux;	A intermediates to multi function cap round 1000 ml (benzo -1H-thieno [3, 2-d] pyrimidine -2, 4-dione) (35 g, 0.16 mol) and oxycarbides a (600 ml) under reflux mixture of 6 time stirring section. Reaction mixture cooled down to the normal temperature and, cell poured into the apparatus for controlling ice/water while the stirring shaft, has generated precipitate. Reactants with filtration obtained therefrom, B intermediates (benzo -2, 4-dichloro-thieno [3, 2-d] pyrimidine) (35 g, 85%)a are obtained.

85%	With trichlorophosphate; for 8.0h;Reflux;	A 3000 mL round flask was charged with a mixture of Intermediate I-A48-1 (175 g, 0.80 mol) and phosphorus oxychloride (1000 mL) at reflux for 8 hours. The reaction mixture was cooled to room temperature and poured into ice / water with vigorous stirring to produce a precipitate. The resulting reaction product was filtered to obtain Intermediate I-A48-2 (175 g, 85%, white solid).
85%	With trichlorophosphate; for 8.0h;Reflux;	A mixture of Intermediate 13(1) (benzo-1H-thieno [3,2-d]pyrimidine-2,4-dione, 175 g, 0.80 mol) and 1000 mE of phosphorous oxychloride was stirred and refluxed for 8 hours in a 3000 mE round flask. The reaction mixture was cooled down room temperature and then, poured into ice water while fervently stirred to produce a precipitate. The obtained reactant was filtered to obtain Intermediate B (white solid benzo-2,4-dichloro-thieno[3,2-d]pyrimidine, 175 g, 85%). An elemental analysis result of Intermediate B is as follows.10146] calcd. C10H4C12N25: C, 47.08; H, 1.58; Cl, 27.79; N, 10.98; 5, 12.57; found: C, 47.03; H, 1.61; Cl, 27.81; N, 10.98; 5, 12.60.
85%	With trichlorophosphate; for 6.0h;Reflux;	A 1000 mL round flask was charged with a mixture of compound A1 (35 g, 0.16 mol) and phosphorus oxychloride (600 mL) under reflux for 6 hours. The reaction mixture was cooled to room temperature and poured into ice / water with vigorous stirring to produce a precipitate. The resulting reaction product was filtered to obtain compound sub 1 (35 g, yield 85%, white solid).
85%	With trichlorophosphate; for 6.0h;Reflux;	A 1000 mL round flask was charged with a mixture of compound A1 (35 g, 0.16 mol) and phosphorus oxychloride (600 mL) under reflux for 6 hours. The reaction mixture was cooled to room temperature and poured into ice / water with vigorous stirring to produce a precipitate. The resulting reaction product was filtered to obtain compound sub 1 (35 g, yield 85%, white solid).
85%	With trichlorophosphate; for 8.0h;Reflux;	A 3000 mL round bottom flask was charged with Intermediate B (1) (1H-benzothieno[3,2-d]Pyrimidine-2,4-dione) (175 g, 0.80 mol) and phosphorous oxychloride (1000 mL) was stirred under reflux for 8 hours. The reaction mixture was cooled to ambient temperature and poured into ice / water with vigorous stirring to form a precipitate. The resulting product was filtered to give Intermediate B (2,4-dichlorobenzothieno[3,2-d] pyrimidine)) (175 g, 85%, white solid).
85%	With trichlorophosphate; for 6.0h;Reflux;	Intermediate I-2 (25 g, 0.11 mol) and phosphorus oxychloride (300 mL) were added to a 1000 ml round bottom flask. The mixed solution was stirred and refluxed for six hours. The reaction solution was cooled to room temperature, poured into ice water and stirred to give a precipitate. The precipitate was filtered to give Intermediate I-3 (24.8 g, 85%).
83%	With trichlorophosphate; for 7.5h;Reflux;	In a 1000 mL round bottom flask, a mixture of Compound H1 (52.6 g, 0.24 mol) and phosphorus oxychloride (750 mL) was stirred for 7.5 hours at reflux. The reaction mixture was cooled to room temperature and poured into ice/water while being stirred to a greater degree to produce a precipitate. The reactant thus obtained was filtered to obtain Intermediate H (51.0 g, yield 83%, white solid).
83%	With trichlorophosphate; for 7.5h;Reflux;	1000 mL round flask was charged with a mixture of compound C1 (52.6 g, 0.24 mol) and phosphorus oxychloride (750 mL) under reflux for 7.5 hours. The reaction mixture was cooled to room temperature and poured into ice / water with vigorous stirring to produce a precipitate. The resulting reaction product was filtered to obtain a white solid compound C2 (51.0 g, yield 83%, MS: [M + H] = 255).
83%	With trichlorophosphate; for 7.5h;Reflux;	In a 1000 mL round flask, a mixture of compound A-1 (52.6 g, 0.24 mol) and phosphorus oxychloride (750 mL) was stirred at reflux for 7.5 h. The reaction mixture is cooled to room temperature and poured into ice water with vigorous stirring to precipitate the precipitate.Generated. The reaction obtained therefrom was filtered to give Compound A (51 g, 83% yield, white solid).

References: [1]Patent: KR2015/84657,2015,A .Location in patent: Paragraph 1193; 1198-1201.
[2]Patent: KR2015/84662,2015,A .Location in patent: Paragraph 0378; 0382; 0383.
[3]Patent: KR2015/105906,2015,A .Location in patent: Paragraph 0348-0349; 0353-0354.
[4]Patent: KR2017/10582,2017,A .Location in patent: Paragraph 0226; 0227; 0231; 0232.
[5]Patent: US2018/26205,2018,A1 .Location in patent: Paragraph 0142; 0145; 0146.
[6]Patent: KR2018/10165,2018,A .Location in patent: Paragraph 0171; 0172; 0176; 0177.
[7]Patent: KR2018/10166,2018,A .Location in patent: Paragraph 0166-0167; 0171-0172.
[8]Patent: JP2016/147851,2016,A .Location in patent: Paragraph 0138; 0139; 0141.
[9]Patent: CN109678876,2019,A .Location in patent: Page/Page column 28.
[10]Patent: CN107915722,2018,A .Location in patent: Paragraph 0154; 0155; 0158; 0159.
[11]Patent: KR2018/41607,2018,A .Location in patent: Paragraph 0185-0187.
[12]Patent: KR2019/113662,2019,A .Location in patent: Paragraph 0267; 0268; 0271; 0272.

14
[ 160199-05-3 ]
C₄₆H₂₈N₂OS [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .

15
[ 160199-05-3 ]
C₃₄H₂₉BN₂O₂S [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .

16
[ 160199-05-3 ]
C₂₈H₁₇ClN₂S [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .

17
[ 160199-05-3 ]
C₂₈H₁₇ClN₂S [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .

18
[ 160199-05-3 ]
C₃₄H₂₉BN₂O₂S [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .

19
[ 160199-05-3 ]
C₂₈H₁₇N₃S [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .

20
[ 160199-05-3 ]
C₁₀H₅ClN₂S [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .Location in patent: Paragraph 1171.

21
[ 160199-05-3 ]
2-(3-(6,9-diphenyl-9H-carbazol-4-yl)phenyl)-4-phenylbenzo[4,5]thieno[3,2-d]pyrimidine [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .

22
[ 160199-05-3 ]
C₂₂H₁₃BrN₂S [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .

23
[ 160199-05-3 ]
C₂₂H₁₃ClN₂S [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .
[2]Patent: US2018/26205,2018,A1 .

24
[ 160199-05-3 ]
C₂₈H₂₅BN₂O₂S [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .
[2]Patent: KR2017/10582,2017,A .
[3]Patent: US2018/26205,2018,A1 .

25
[ 160199-05-3 ]
C₄₀H₂₅N₃S [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .

26
[ 160199-05-3 ]
C₅₂H₃₃N₃S [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .

27
[ 160199-05-3 ]
C₅₂H₃₃N₃S [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .

28
[ 160199-05-3 ]
C₄₀H₂₅N₃S [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .

29
[ 160199-05-3 ]
2-chloro-4-(dibenzo[b,d]furan-4-yl)benzo[4,5]thieno[3,2-d]pyrimidine [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .

30
[ 160199-05-3 ]
C₂₈H₁₇BrN₂S [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .

31
[ 160199-05-3 ]
C₄₀H₂₅N₃S [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .

32
[ 160199-05-3 ]
C₄₆H₂₈N₂OS [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .

33
[ 160199-05-3 ]
C₄₀H₂₄N₄S [ No CAS ]

References: [1]Patent: KR2015/84657,2015,A .

34
[ 160199-05-3 ]
[ 5122-95-2 ]
C₂₂H₁₃ClN₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
69%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 55℃; for 12.0h;Inert atmosphere;	500 mL roundbottom flask 10.0 g intermediate A (39.2 mmol), the intermediate a-82-1(dealer:. Beijing pure chem ) 7.8 g(39.2 mmol), potassium carbonate 13.5 g (98.0 mmol), tetrakis(triphenylphosphine) palladium 1,4 (0), 2.3 g (2.0 mmol)Dioxane gave after it in 140 mL, 70 mL water, and heated 55 degrees for 12hours under a nitrogen flow. Obtained from this oneThe mixture was filtered, and then the crystallized solid was added to methanol500 mL, dissolved in monochlorobenzene silica gel / CeliteFiltered, to give after removing an appropriate amount of an organic solvent,and recrystallized in methanol and a-82-2 (10.1 g, yield of 69%).
69%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 60℃; for 12.0h;Inert atmosphere;	Intermediate B (10.0 g, 39.2 mmol), 3-biphenyl boronic acid (12.1 g, 43.1 mmol), potassium carbonate (13.5 g, 98.0 mmol) and tetrakis(triphenylphosphine) palladium (0) (2.3 g, 43.1 mmol) were added to 140 mE of 1,4-dioxane and 70 mE of water in a 500 mE flask, and the mixture was heated under a nitrogen flow for 12 hours at 60 C. The obtained mixture was added to 500 mE of methanol, andsolid crystallized therein was filtered, dissolved in monochlorobenzene, filtered through silica gel/Celite, and then, afier removing appropriate amount of an organic solvent, recrystallized with methanol to obtain Intermediate B-3-2 (10.1 g, yield of 69%). calcd. C22H13C1N25: C, 70.87; H, 3.51; Cl, 9.51; N, 7.51; S,8.60; found: C, 70.80; H, 3.50; Cl, 9.47; N, 7.49; 5, 8.60.

References: [1]Patent: KR2015/84657,2015,A .Location in patent: Paragraph 1174; 1446-1449.
[2]Patent: US2018/26205,2018,A1 .Location in patent: Paragraph 0155; 0156; 0157.

35
[ 35212-85-2 ]
[ 160199-05-3 ]

References: [1]Patent: KR2015/84657,2015,A .
[2]Patent: KR2015/84662,2015,A .
[3]Patent: KR2017/10582,2017,A .
[4]Patent: CN107915722,2018,A .

Historical Records

Technical Information

• Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Friedel-Crafts Reaction • Hydrogenolysis of Benzyl Ether • Preparation of Alkylbenzene • Reactions of Benzene and Substituted Benzenes • Vilsmeier-Haack Reaction

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CAS No.: 160199-05-3

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CAS No.: 160199-05-3

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