N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
Formula:C16H15N2OClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-3-chloro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-3-chloro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C16H15N2OClS |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)N/N=C1/C(CC2)CC2C1 |
| InChI | InChI=1S/C16H15ClN2OS/c17-14-11-3-1-2-4-13(11)21-15(14)16(20)19-18-12-8-9-5-6-10(12)7-9/h1-4,9-10H,5-8H2,(H,19,20) |
| InChIK | KRCOZMMTYYJFFV-UHFFFAOYSA-N |
| TotalMolweight | 318.827 |
| Molweight | 318.827 |
| MonoisotopicMass | 318.05936 |
| CLogP | 4.3829 |
| CLogS | -5.804 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 224.44 |
| Relative PSA | 0.25116 |
| PolarSurfaceArea | 69.7 |
| Druglikeness | 3.9603 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; 3-halo-enone |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 6 |
| StereoCon | unknown chirality |
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1 - N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-3-chloro-1-benzothiophene-2-carboxamide | 2 - N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
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