N-benzyl-2-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:C25H23N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
N-benzyl-2-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is a drug-like molecule.
| MolName | N-benzyl-2-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| MolecularFormula | C25H23N3O2S |
| Smiles | N#CCOc1ccc(/C=N\c2c(C(NCc3ccccc3)=O)c(CCCC3)c3s2)cc1 |
| InChI | InChI=1S/C25H23N3O2S/c26-14-15-30-20-12-10-19(11-13-20)17-28-25-23(21-8-4-5-9-22(21)31-25)24(29)27-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,17H,4-5,8-9,15-16H2,(H,27,29) |
| InChIK | JXKSAHBKOVSBDM-UHFFFAOYSA-N |
| TotalMolweight | 429.543 |
| Molweight | 429.543 |
| MonoisotopicMass | 429.151097 |
| CLogP | 4.6852 |
| CLogS | -6.204 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 343.46 |
| Relative PSA | 0.23272 |
| PolarSurfaceArea | 102.72 |
| Druglikeness | -4.6481 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - N-benzyl-2-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | 2 - N-benzyl-2-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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