3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-phenylthieno[2,3-d]pyrimidin-4-one
Formula:C20H13N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-phenylthieno[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-phenylthieno[2,3-d]pyrimidin-4-one |
| MolecularFormula | C20H13N3O3S |
| Smiles | O=C(c1c(N=C2)sc(-c3ccccc3)c1)N2/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C20H13N3O3S/c24-20-15-9-18(14-4-2-1-3-5-14)27-19(15)21-11-23(20)22-10-13-6-7-16-17(8-13)26-12-25-16/h1-11H,12H2 |
| InChIK | XYFPJXMCRNEPTO-UHFFFAOYSA-N |
| TotalMolweight | 375.407 |
| Molweight | 375.407 |
| MonoisotopicMass | 375.067762 |
| CLogP | 4.4557 |
| CLogS | -6.667 |
| H Acceptors | 6 |
| TotalSurfaceArea | 273.05 |
| Relative PSA | 0.29288 |
| PolarSurfaceArea | 91.73 |
| Druglikeness | 6.1271 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-phenylthieno[2,3-d]pyrimidin-4-one | 2 - 3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-phenylthieno[2,3-d]pyrimidin-4-one
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