Structure of 111042-89-8
*Storage: {[sel_prStorage]}
*Shipping: {[sel_prShipping]}
The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
4.5
*For Research Use Only !
Change View
Size | Price | VIP Price | US Stock |
Global Stock |
In Stock | ||
{[ item.pr_size ]} |
Inquiry
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.discount_usd) ]} {[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} |
Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]} | Inquiry {[ item.pr_usastock ]} In Stock Inquiry - | {[ item.pr_chinastock ]} {[ item.pr_remark ]} In Stock 1-2 weeks - Inquiry - | Login | - + | Inquiry |
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
1-2weeks
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price, item.pr_usd) ]}
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
In Stock
- +
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
CAS No. : | 111042-89-8 |
Formula : | C9H8N2O2S |
M.W : | 208.24 |
SMILES Code : | O=C(C1=C(N)C2=CC=CN=C2S1)OC |
MDL No. : | MFCD00174679 |
InChI Key : | STCNNBXPNILVDE-UHFFFAOYSA-N |
Pubchem ID : | 2820896 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H332-H335 |
Precautionary Statements: | P261-P280-P305+P351+P338 |
Num. heavy atoms | 14 |
Num. arom. heavy atoms | 9 |
Fraction Csp3 | 0.11 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 55.3 |
TPSA ? Topological Polar Surface Area: Calculated from |
93.45 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.76 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.26 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.67 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
0.76 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.23 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.74 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.9 |
Solubility | 0.263 mg/ml ; 0.00126 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.86 |
Solubility | 0.0288 mg/ml ; 0.000138 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.69 |
Solubility | 0.421 mg/ml ; 0.00202 mol/l |
Class? Solubility class: Log S scale |
Soluble |
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 |
No |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
Yes |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-5.97 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
0.0 |
Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge? Muegge (Bayer) filter: implemented from |
0.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk? Structural Alert: implemented from |
0.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
2.37 |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
3-[3-(3,4-Dihydroquinolin-1(2H)-ylsulfonyl)phenyl]pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-2,4(1H,3H)-dione [Show Image] To a 0.75N solution (1.16 ml) of <strong>[111042-89-8]methyl 3-aminothieno[2,3-b]pyridine-2-carboxylate</strong> in dichloromethane, a 2.25N solution (1.12 ml) of triethylamine in dichloromethane was added, and then a 0.25N solution (1.36 ml) of triphosgene in dichloromethane was added dropwise on stirring to the mixture under nitrogen atmosphere at -78C. The cold bath was removed, the mixture was stirred for additional 20 min, and the reaction mixture was concentrated under reduced pressure. The residue was diluted with THF (4.2 ml). A solution of 3-(3,4-dihydro-1(2H)-quinolinylsulfonyl)aniline (0.25N) and DMAP (0.375N) in THF (1.12 ml) was added dropwise, and the mixture was stirred at room temperature for 25 hr. Insoluble triethylamine hydrochloride was filtrated, and the solvent was evaporated under reduced pressure. The fraction eluted by reversed-phase preparative HPLC (Gilson Inc. UniPoint system, YMCODS column 30x75 mm, 0.1% TFA-containing acetonitrile-water (2:98 - 100:0)) was concentrated under reduced pressure, and crystallized from methanol. The obtained crystals were collected by filtration to give the object (97.5 mg). 1H-NMR (DMSO-d6) delta 1.66 (2H, ddd), 2.49 (2H, t), 3.78 (2H, t), 7.08-7.10 (2H, m), 7.18 (1H, ddd), 7.54 (1H, dt), 7.58-7.73 (4H, m), 7.85 (1H, t), 8.77 (1H, dd), 8.84 (1H, dd), 12.86 (1H, br s). In the same manner as in Example 4, the following compound was obtained using methyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate and 3-(3,4-dihydro-1(2H)-quinolinylsulfonyl)aniline. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
4.94 g (86.0%) | EXAMPLE 1 3-(1-Piperazinyl)thieno[2,3-b]pyridine maleate A mixture of <strong>[111042-89-8]3-aminothieno[2,3-b]pyridine-2-carboxylic acid methyl ester</strong> (8.00 g), piperazine (6.70 g), and N-methyl-2-pyrrolidinone (80 ml) was heated to 145 C. for 3 hr, under a nitrogen atmosphere. The solution was allowed to cool, diluted with water (400 ml), and extracted with ethyl acetate. The combined extracts were washed with water and brine dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated to give 4.94 g (86.0%) of residual thieno[2,3-b]pyridine-3-amine. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium hydroxide; In water; N,N-dimethyl-formamide; at 20℃; for 3h; | General procedure: Weigh out 0.111g in 10mL DMF.To the solution was added methyl chloroacetate (0.065 g, 0.6 mmol),After 1.8 NKOH aqueous solution (0.33 mL) was stirred at room temperature for 3 hours, the reaction was detected by TLC. 100 mL of distilled water was added to the reaction system, and a large amount of a yellow solid was precipitated after sufficient stirring.The obtained solid was suction-filtered and washed repeatedly with water, and recrystallized from a petroleum ether-ethyl acetate system.0.107 g of a white solid was obtained, yield 73%, mp: 193-194 C.Send feedbackHistorySavedCommunity |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With hydrazine hydrate; In ethanol; at 150℃; for 0.166667h;Microwave irradiation; | The reaction was carried out as described in the general procedure 5 but heated under microwave irradiations (10 min, 150 C, 100 W) instead of classical thermic conditions. Quantitative yield. Compound described in the literature. |
A164535 [161797-99-5]
Ethyl 2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylate
Similarity: 0.80
A204475 [111042-92-3]
Methyl 3-aminothieno[3,2-c]pyridine-2-carboxylate
Similarity: 0.79
A103712 [172678-67-0]
Ethyl 2-phenylthiazole-5-carboxylate
Similarity: 0.77
A313303 [161798-01-2]
Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate
Similarity: 0.76
A218599 [56881-21-1]
Ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate
Similarity: 0.75
A463349 [58327-75-6]
3-Aminothieno[2,3-b]pyridine-2-carboxylic acid
Similarity: 0.97
A204475 [111042-92-3]
Methyl 3-aminothieno[3,2-c]pyridine-2-carboxylate
Similarity: 0.79
A218599 [56881-21-1]
Ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate
Similarity: 0.75
A212828 [34761-09-6]
Ethyl 3-aminobenzo[b]thiophene-2-carboxylate
Similarity: 0.71
A111421 [111042-91-2]
Methyl 3-aminothieno[2,3-c]pyridine-2-carboxylate
Similarity: 0.70
A463349 [58327-75-6]
3-Aminothieno[2,3-b]pyridine-2-carboxylic acid
Similarity: 0.97
A221827 [59944-76-2]
Thieno[2,3-b]pyridine-2-carboxylic acid
Similarity: 0.82
A204475 [111042-92-3]
Methyl 3-aminothieno[3,2-c]pyridine-2-carboxylate
Similarity: 0.79
A218599 [56881-21-1]
Ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate
Similarity: 0.75
A184303 [66869-77-0]
Ethyl 3-chlorothieno[2,3-b]pyridine-2-carboxylate
Similarity: 0.74