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CAS No. : | 329907-28-0 | MDL No. : | MFCD02654497 |
Formula : | C16H14N2O2S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RAOULLCLLOGTDA-UHFFFAOYSA-N |
M.W : | 330.42 | Pubchem ID : | 1536915 |
Synonyms : |
|
Chemical Name : | 3-((5-(p-Tolyl)thieno[2,3-d]pyrimidin-4-yl)thio)propanoic acid |
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.19 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 90.92 |
TPSA : | 116.62 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.55 cm/s |
Log Po/w (iLOGP) : | 2.49 |
Log Po/w (XLOGP3) : | 3.89 |
Log Po/w (WLOGP) : | 4.23 |
Log Po/w (MLOGP) : | 2.58 |
Log Po/w (SILICOS-IT) : | 4.81 |
Consensus Log Po/w : | 3.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -4.51 |
Solubility : | 0.0101 mg/ml ; 0.0000306 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.04 |
Solubility : | 0.000304 mg/ml ; 0.000000919 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -5.77 |
Solubility : | 0.000562 mg/ml ; 0.0000017 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.16 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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 |
---|---|---|
With potassium carbonate; In N,N-dimethyl-formamide; for 0.166667h;Heating; | General procedure: Compounds 6a-g shown in Table 1 were synthesized on the base of substituted 4-chlorothieno[2,3-d]pyrimidines 4. To a suspension of 0.01 mol of 3-mercaptopropanoic acid or mercaptoacetic acid and 0.024 mol of potassium carbonate in 10 mL DMF the 4-chlorothieno[2,3-d]pyrimidine was added. The mixture was heated on a boiling water bath for 10 min. The resulting mixture was evaporated in vacuum. The residue was diluted with water and acetic acid slowly to pH = 7. The solid acid was filtrated and crystallized from isopropyl alcohol. |