3-chloro-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]-1-benzothiophene-2-carboxamide
Formula:C21H14N3OClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-chloro-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 3-chloro-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C21H14N3OClS |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)N/N=C(\c1ccccc1)/c1ccncc1 |
| InChI | InChI=1S/C21H14ClN3OS/c22-18-16-8-4-5-9-17(16)27-20(18)21(26)25-24-19(14-6-2-1-3-7-14)15-10-12-23-13-11-15/h1-13H,(H,25,26) |
| InChIK | JIHOKAUCUJUENE-UHFFFAOYSA-N |
| TotalMolweight | 391.881 |
| Molweight | 391.881 |
| MonoisotopicMass | 391.054609 |
| CLogP | 4.9246 |
| CLogS | -6.787 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 289.68 |
| Relative PSA | 0.23246 |
| PolarSurfaceArea | 82.59 |
| Druglikeness | 4.6778 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; 3-halo-enone |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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