N-cyclohexyl-2-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:C29H31N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-cyclohexyl-2-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is not a drug-like molecule.
| MolName | N-cyclohexyl-2-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| MolecularFormula | C29H31N3O4S |
| Smiles | [O-][N+](c1ccc(COc2ccc(/C=N\c3c(C(NC4CCCCC4)=O)c(CCCC4)c4s3)cc2)cc1)=O |
| InChI | InChI=1S/C29H31N3O4S/c33-28(31-22-6-2-1-3-7-22)27-25-8-4-5-9-26(25)37-29(27)30-18-20-12-16-24(17-13-20)36-19-21-10-14-23(15-11-21)32(34)35/h10-18,22H,1-9,19H2,(H,31,33) |
| InChIK | SUQYEYLFDWFGSP-UHFFFAOYSA-N |
| TotalMolweight | 517.648 |
| Molweight | 517.648 |
| MonoisotopicMass | 517.203527 |
| CLogP | 5.6674 |
| CLogS | -7.79 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 399.46 |
| Relative PSA | 0.2423 |
| PolarSurfaceArea | 124.75 |
| Druglikeness | -4.8483 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.59459 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 13 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-cyclohexyl-2-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | 2 - N-cyclohexyl-2-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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