4-[(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile
Formula:C19H15N3OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile |
| MolecularFormula | C19H15N3OS |
| Smiles | N#Cc1ccc(/C=C/C(N2)=Nc(sc3c4CCCC3)c4C2=O)cc1 |
| InChI | InChI=1S/C19H15N3OS/c20-11-13-7-5-12(6-8-13)9-10-16-21-18(23)17-14-3-1-2-4-15(14)24-19(17)22-16/h5-10H,1-4H2,(H,21,22,23) |
| InChIK | CBFDAAITSWFOPS-UHFFFAOYSA-N |
| TotalMolweight | 333.414 |
| Molweight | 333.414 |
| MonoisotopicMass | 333.093582 |
| CLogP | 3.6106 |
| CLogS | -5.6 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 257.39 |
| Relative PSA | 0.27169 |
| PolarSurfaceArea | 93.49 |
| Druglikeness | -4.5884 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - 4-[(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile | 2 - 4-[(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile
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