3-chloro-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C16H10N3O3ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-chloro-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 3-chloro-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C16H10N3O3ClS |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c(sc2c3cccc2)c3Cl)=O)cc1)=O |
| InChI | InChI=1S/C16H10ClN3O3S/c17-14-12-3-1-2-4-13(12)24-15(14)16(21)19-18-9-10-5-7-11(8-6-10)20(22)23/h1-9H,(H,19,21) |
| InChIK | XQUQEKWJKFIYHX-UHFFFAOYSA-N |
| TotalMolweight | 359.792 |
| Molweight | 359.792 |
| MonoisotopicMass | 359.013139 |
| CLogP | 3.8072 |
| CLogS | -6.266 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 256.62 |
| Relative PSA | 0.3382 |
| PolarSurfaceArea | 115.52 |
| Druglikeness | 0.50806 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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