3-chloro-N-[2-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
Formula:C18H13N3O2Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-chloro-N-[2-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 3-chloro-N-[2-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C18H13N3O2Cl2S |
| Smiles | O=C(CNC(c(sc1c2cccc1)c2Cl)=O)N/N=C\c(cccc1)c1Cl |
| InChI | InChI=1S/C18H13Cl2N3O2S/c19-13-7-3-1-5-11(13)9-22-23-15(24)10-21-18(25)17-16(20)12-6-2-4-8-14(12)26-17/h1-9H,10H2,(H,21,25)(H,23,24) |
| InChIK | LRGYDESVHKNEHZ-UHFFFAOYSA-N |
| TotalMolweight | 406.292 |
| Molweight | 406.292 |
| MonoisotopicMass | 405.010551 |
| CLogP | 4.4185 |
| CLogS | -6.309 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 291.34 |
| Relative PSA | 0.27758 |
| PolarSurfaceArea | 98.8 |
| Druglikeness | 6.5101 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Amides | 1 |
| StereoCon |
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1 - 3-chloro-N-[2-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide | 2 - 3-chloro-N-[2-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
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