3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
Formula:C20H13N3O2F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one |
| MolecularFormula | C20H13N3O2F2S |
| Smiles | O=C(c1c(N=C2)scc1-c1ccccc1)N2/N=C\c(cc1)ccc1OC(F)F |
| InChI | InChI=1S/C20H13F2N3O2S/c21-20(22)27-15-8-6-13(7-9-15)10-24-25-12-23-18-17(19(25)26)16(11-28-18)14-4-2-1-3-5-14/h1-12,20H |
| InChIK | CGWVXTXLPXJVRC-UHFFFAOYSA-N |
| TotalMolweight | 397.404 |
| Molweight | 397.404 |
| MonoisotopicMass | 397.069653 |
| CLogP | 4.2746 |
| CLogS | -6.557 |
| H Acceptors | 5 |
| TotalSurfaceArea | 287.99 |
| Relative PSA | 0.24296 |
| PolarSurfaceArea | 82.5 |
| Druglikeness | 2.8344 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| StereoCon |
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1 - 3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one | 2 - 3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
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