3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
Formula:C17H10N4O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one |
| MolecularFormula | C17H10N4O3S2 |
| Smiles | [O-][N+](c1ccc(/C=N\N(C=Nc2c3c(-c4ccccc4)cs2)C3=O)s1)=O |
| InChI | InChI=1S/C17H10N4O3S2/c22-17-15-13(11-4-2-1-3-5-11)9-25-16(15)18-10-20(17)19-8-12-6-7-14(26-12)21(23)24/h1-10H |
| InChIK | WDROOORUMGYAJH-UHFFFAOYSA-N |
| TotalMolweight | 382.423 |
| Molweight | 382.423 |
| MonoisotopicMass | 382.019431 |
| CLogP | 3.2398 |
| CLogS | -6.555 |
| H Acceptors | 7 |
| TotalSurfaceArea | 272.4 |
| Relative PSA | 0.40657 |
| PolarSurfaceArea | 147.33 |
| Druglikeness | 1.406 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one | 2 - 3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
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