N-[(Z)-2-bicyclo[2.2.1]heptanylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
Formula:C17H16N2OClFS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-2-bicyclo[2.2.1]heptanylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-2-bicyclo[2.2.1]heptanylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C17H16N2OClFS |
| Smiles | O=C(c(sc1c2ccc(F)c1)c2Cl)N/N=C\C1C(CC2)CC2C1 |
| InChI | InChI=1S/C17H16ClFN2OS/c18-15-13-4-3-12(19)7-14(13)23-16(15)17(22)21-20-8-11-6-9-1-2-10(11)5-9/h3-4,7-11H,1-2,5-6H2,(H,21,22) |
| InChIK | ZKHXUDQKAWVSBL-UHFFFAOYSA-N |
| TotalMolweight | 350.844 |
| Molweight | 350.844 |
| MonoisotopicMass | 350.065588 |
| CLogP | 4.3224 |
| CLogS | -6.334 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 245.08 |
| Relative PSA | 0.23001 |
| PolarSurfaceArea | 69.7 |
| Druglikeness | 3.6582 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 7 |
| StereoCon | unknown chirality |
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1 - N-[(Z)-2-bicyclo[2.2.1]heptanylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide | 2 - N-[(Z)-2-bicyclo[2.2.1]heptanylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
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