N-[(Z)-(4-cyanophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C17H10N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-cyanophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(4-cyanophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C17H10N4O3S |
| Smiles | N#Cc1ccc(/C=N\NC(c2cc(cc(cc3)[N+]([O-])=O)c3s2)=O)cc1 |
| InChI | InChI=1S/C17H10N4O3S/c18-9-11-1-3-12(4-2-11)10-19-20-17(22)16-8-13-7-14(21(23)24)5-6-15(13)25-16/h1-8,10H,(H,20,22) |
| InChIK | SDYXSYKTARPWCV-UHFFFAOYSA-N |
| TotalMolweight | 350.357 |
| Molweight | 350.357 |
| MonoisotopicMass | 350.047361 |
| CLogP | 3.0368 |
| CLogS | -6.303 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 262.91 |
| Relative PSA | 0.38169 |
| PolarSurfaceArea | 139.31 |
| Druglikeness | -3.6509 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| 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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