N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
Formula:C17H10N2O3ClFS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C17H10N2O3ClFS |
| Smiles | O=C(c(sc1c2ccc(F)c1)c2Cl)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C17H10ClFN2O3S/c18-15-11-3-2-10(19)6-14(11)25-16(15)17(22)21-20-7-9-1-4-12-13(5-9)24-8-23-12/h1-7H,8H2,(H,21,22) |
| InChIK | MPPNXHCHQMEBMX-UHFFFAOYSA-N |
| TotalMolweight | 376.794 |
| Molweight | 376.794 |
| MonoisotopicMass | 376.008468 |
| CLogP | 4.941 |
| CLogS | -6.831 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 259.56 |
| Relative PSA | 0.29423 |
| PolarSurfaceArea | 88.16 |
| Druglikeness | 4.1483 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| StereoCon |
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1 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
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