N-benzyl-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:C27H23N3O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-benzyl-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is not a drug-like molecule.
| MolName | N-benzyl-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| MolecularFormula | C27H23N3O4S |
| Smiles | [O-][N+](c1cccc(-c2ccc(/C=N\c3c(C(NCc4ccccc4)=O)c(CCCC4)c4s3)o2)c1)=O |
| InChI | InChI=1S/C27H23N3O4S/c31-26(28-16-18-7-2-1-3-8-18)25-22-11-4-5-12-24(22)35-27(25)29-17-21-13-14-23(34-21)19-9-6-10-20(15-19)30(32)33/h1-3,6-10,13-15,17H,4-5,11-12,16H2,(H,28,31) |
| InChIK | XUZLTRQDLMKBFM-UHFFFAOYSA-N |
| TotalMolweight | 485.563 |
| Molweight | 485.563 |
| MonoisotopicMass | 485.140927 |
| CLogP | 5.1206 |
| CLogS | -7.658 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 371.11 |
| Relative PSA | 0.27189 |
| PolarSurfaceArea | 128.66 |
| Druglikeness | -3.7877 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-benzyl-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | 2 - N-benzyl-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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