(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
Formula:C20H14N3OF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile |
| MolecularFormula | C20H14N3OF3S |
| Smiles | N#C/C(/C(N1)=Nc(sc2c3CCCC2)c3C1=O)=C\c1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C20H14F3N3OS/c21-20(22,23)13-7-5-11(6-8-13)9-12(10-24)17-25-18(27)16-14-3-1-2-4-15(14)28-19(16)26-17/h5-9H,1-4H2,(H,25,26,27) |
| InChIK | RXGJBOVMHZGVNN-UHFFFAOYSA-N |
| TotalMolweight | 401.411 |
| Molweight | 401.411 |
| MonoisotopicMass | 401.080966 |
| CLogP | 4.4753 |
| CLogS | -5.877 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 285.06 |
| Relative PSA | 0.24532 |
| PolarSurfaceArea | 93.49 |
| Druglikeness | -11.78 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - (E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile | 2 - (E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
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