3-chloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C23H15N4OClS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-chloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide is not a drug-like molecule.
| MolName | 3-chloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C23H15N4OClS2 |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)N/N=C\c1cn(-c2ccccc2)nc1-c1cccs1 |
| InChI | InChI=1S/C23H15ClN4OS2/c24-20-17-9-4-5-10-18(17)31-22(20)23(29)26-25-13-15-14-28(16-7-2-1-3-8-16)27-21(15)19-11-6-12-30-19/h1-14H,(H,26,29) |
| InChIK | FHJCPCJZSIJCKQ-UHFFFAOYSA-N |
| TotalMolweight | 462.984 |
| Molweight | 462.984 |
| MonoisotopicMass | 462.037578 |
| CLogP | 5.6713 |
| CLogS | -7.24 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 336.37 |
| Relative PSA | 0.28115 |
| PolarSurfaceArea | 115.76 |
| Druglikeness | 7.4275 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 3-chloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide | 2 - 3-chloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
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