2-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:C26H26N3O4ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is not a drug-like molecule.
| MolName | 2-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| MolecularFormula | C26H26N3O4ClS |
| Smiles | [O-][N+](c(cc1)cc(-c2ccc(/C=N\c3c(C(NC4CCCCC4)=O)c(CCCC4)c4s3)o2)c1Cl)=O |
| InChI | InChI=1S/C26H26ClN3O4S/c27-21-12-10-17(30(32)33)14-20(21)22-13-11-18(34-22)15-28-26-24(19-8-4-5-9-23(19)35-26)25(31)29-16-6-2-1-3-7-16/h10-16H,1-9H2,(H,29,31) |
| InChIK | HGCXOPXVEHPWAS-UHFFFAOYSA-N |
| TotalMolweight | 512.028 |
| Molweight | 512.028 |
| MonoisotopicMass | 511.133254 |
| CLogP | 5.8642 |
| CLogS | -8.645 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 380.81 |
| Relative PSA | 0.26496 |
| PolarSurfaceArea | 128.66 |
| Druglikeness | -3.2473 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | 2 - 2-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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