3-chloro-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1-benzothiophene-2-carboxamide
Formula:C18H13N2OClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-chloro-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 3-chloro-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C18H13N2OClS |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)N/N=C\C=C\c1ccccc1 |
| InChI | InChI=1S/C18H13ClN2OS/c19-16-14-10-4-5-11-15(14)23-17(16)18(22)21-20-12-6-9-13-7-2-1-3-8-13/h1-12H,(H,21,22) |
| InChIK | BDIQLTQEELNRHI-UHFFFAOYSA-N |
| TotalMolweight | 340.833 |
| Molweight | 340.833 |
| MonoisotopicMass | 340.04371 |
| CLogP | 4.7471 |
| CLogS | -6.098 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 259.45 |
| Relative PSA | 0.21727 |
| PolarSurfaceArea | 69.7 |
| Druglikeness | 5.6188 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 3-chloro-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1-benzothiophene-2-carboxamide | 2 - 3-chloro-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1-benzothiophene-2-carboxamide
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