(E)-3-(3-fluorophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
Formula:C19H14N3OFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-fluorophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(3-fluorophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile |
| MolecularFormula | C19H14N3OFS |
| Smiles | N#C/C(/C(N1)=Nc(sc2c3CCCC2)c3C1=O)=C\c1cc(F)ccc1 |
| InChI | InChI=1S/C19H14FN3OS/c20-13-5-3-4-11(9-13)8-12(10-21)17-22-18(24)16-14-6-1-2-7-15(14)25-19(16)23-17/h3-5,8-9H,1-2,6-7H2,(H,22,23,24) |
| InChIK | BNOQIXSDKWSPHE-UHFFFAOYSA-N |
| TotalMolweight | 351.404 |
| Molweight | 351.404 |
| MonoisotopicMass | 351.08416 |
| CLogP | 3.7278 |
| CLogS | -5.413 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 261.95 |
| Relative PSA | 0.26696 |
| PolarSurfaceArea | 93.49 |
| Druglikeness | -5.9305 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(3-fluorophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile | 2 - (E)-3-(3-fluorophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
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