3-chloro-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C16H9N3O3Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-chloro-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 3-chloro-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C16H9N3O3Cl2S |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(c(sc2c3cccc2)c3Cl)=O)c1Cl)=O |
| InChI | InChI=1S/C16H9Cl2N3O3S/c17-12-6-5-10(21(23)24)7-9(12)8-19-20-16(22)15-14(18)11-3-1-2-4-13(11)25-15/h1-8H,(H,20,22) |
| InChIK | BHUGWMUUNOERAP-UHFFFAOYSA-N |
| TotalMolweight | 394.237 |
| Molweight | 394.237 |
| MonoisotopicMass | 392.974166 |
| CLogP | 4.4132 |
| CLogS | -7.002 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 272.04 |
| Relative PSA | 0.31903 |
| 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 | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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