N-benzyl-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:C28H23N2O2F3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-benzyl-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is not a drug-like molecule.
| MolName | N-benzyl-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| MolecularFormula | C28H23N2O2F3S |
| Smiles | O=C(c1c(/N=C\c2ccc(-c3cc(C(F)(F)F)ccc3)o2)sc2c1CCCC2)NCc1ccccc1 |
| InChI | InChI=1S/C28H23F3N2O2S/c29-28(30,31)20-10-6-9-19(15-20)23-14-13-21(35-23)17-33-27-25(22-11-4-5-12-24(22)36-27)26(34)32-16-18-7-2-1-3-8-18/h1-3,6-10,13-15,17H,4-5,11-12,16H2,(H,32,34) |
| InChIK | BZVJZHNFYVEXLJ-UHFFFAOYSA-N |
| TotalMolweight | 508.563 |
| Molweight | 508.563 |
| MonoisotopicMass | 508.143232 |
| CLogP | 6.8905 |
| CLogS | -7.976 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 376.9 |
| Relative PSA | 0.187 |
| PolarSurfaceArea | 82.84 |
| Druglikeness | -5.9635 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - N-benzyl-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | 2 - N-benzyl-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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