N-[(Z)-(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C19H12N3O4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C19H12N3O4BrS |
| Smiles | C#CCOc(ccc(/C=N\NC(c1cc(cc(cc2)[N+]([O-])=O)c2s1)=O)c1)c1Br |
| InChI | InChI=1S/C19H12BrN3O4S/c1-2-7-27-16-5-3-12(8-15(16)20)11-21-22-19(24)18-10-13-9-14(23(25)26)4-6-17(13)28-18/h1,3-6,8-11H,7H2,(H,22,24) |
| InChIK | RQRBEKZNUAWIKO-UHFFFAOYSA-N |
| TotalMolweight | 458.291 |
| Molweight | 458.291 |
| MonoisotopicMass | 456.973188 |
| CLogP | 3.8836 |
| CLogS | -7.006 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 307.4 |
| Relative PSA | 0.31487 |
| PolarSurfaceArea | 124.75 |
| Druglikeness | -1.3723 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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