N-cyclohexyl-2-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:C20H23N3O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-cyclohexyl-2-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is a drug-like molecule.
| MolName | N-cyclohexyl-2-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| MolecularFormula | C20H23N3O4S |
| Smiles | [O-][N+](c1ccc(/C=N\c2c(C(NC3CCCCC3)=O)c(CCCC3)c3s2)o1)=O |
| InChI | InChI=1S/C20H23N3O4S/c24-19(22-13-6-2-1-3-7-13)18-15-8-4-5-9-16(15)28-20(18)21-12-14-10-11-17(27-14)23(25)26/h10-13H,1-9H2,(H,22,24) |
| InChIK | OGRGSAHUBIOUGW-UHFFFAOYSA-N |
| TotalMolweight | 401.486 |
| Molweight | 401.486 |
| MonoisotopicMass | 401.140927 |
| CLogP | 3.8594 |
| CLogS | -6.656 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 305.63 |
| Relative PSA | 0.33014 |
| PolarSurfaceArea | 128.66 |
| Druglikeness | -2.2555 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-cyclohexyl-2-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | 2 - N-cyclohexyl-2-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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