2-[(Z)-(4-bromophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:C22H19N2OBrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-(4-bromophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is not a drug-like molecule.
| MolName | 2-[(Z)-(4-bromophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| MolecularFormula | C22H19N2OBrS |
| Smiles | O=C(c1c(/N=C\c(cc2)ccc2Br)sc2c1CCCC2)Nc1ccccc1 |
| InChI | InChI=1S/C22H19BrN2OS/c23-16-12-10-15(11-13-16)14-24-22-20(18-8-4-5-9-19(18)27-22)21(26)25-17-6-2-1-3-7-17/h1-3,6-7,10-14H,4-5,8-9H2,(H,25,26) |
| InChIK | PGQWBKKVGGWYCG-UHFFFAOYSA-N |
| TotalMolweight | 439.376 |
| Molweight | 439.376 |
| MonoisotopicMass | 438.040144 |
| CLogP | 6.1191 |
| CLogS | -6.756 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 302.86 |
| Relative PSA | 0.18613 |
| PolarSurfaceArea | 69.7 |
| Druglikeness | -2.305 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - 2-[(Z)-(4-bromophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | 2 - 2-[(Z)-(4-bromophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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