5-nitro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C23H17N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 5-nitro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C23H17N3O4S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c(cc1)ccc1OCc1ccccc1)=O)c2)=O |
| InChI | InChI=1S/C23H17N3O4S/c27-23(22-13-18-12-19(26(28)29)8-11-21(18)31-22)25-24-14-16-6-9-20(10-7-16)30-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,25,27) |
| InChIK | GPIFLIIKBSFQEE-UHFFFAOYSA-N |
| TotalMolweight | 431.471 |
| Molweight | 431.471 |
| MonoisotopicMass | 431.093977 |
| CLogP | 4.5493 |
| CLogS | -6.871 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 324.72 |
| Relative PSA | 0.29807 |
| PolarSurfaceArea | 124.75 |
| Druglikeness | 0.38073 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67742 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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