3-chloro-N-[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide
Formula:C16H12N3O2ClS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-chloro-N-[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 3-chloro-N-[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C16H12N3O2ClS2 |
| Smiles | O=C(CNC(c(sc1c2cccc1)c2Cl)=O)N/N=C\c1cccs1 |
| InChI | InChI=1S/C16H12ClN3O2S2/c17-14-11-5-1-2-6-12(11)24-15(14)16(22)18-9-13(21)20-19-8-10-4-3-7-23-10/h1-8H,9H2,(H,18,22)(H,20,21) |
| InChIK | ZWXWFALUGUCSRF-UHFFFAOYSA-N |
| TotalMolweight | 377.875 |
| Molweight | 377.875 |
| MonoisotopicMass | 377.005944 |
| CLogP | 3.6791 |
| CLogS | -5.583 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 271.86 |
| Relative PSA | 0.37236 |
| PolarSurfaceArea | 127.04 |
| Druglikeness | 7.0977 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 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 | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 1 |
| Amides | 1 |
| StereoCon |
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1 - 3-chloro-N-[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide | 2 - 3-chloro-N-[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide
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