N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:C20H17N3O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| MolecularFormula | C20H17N3O4S |
| Smiles | [O-][N+](c(cccc1)c1-c1ccc(/C=N\NC(c2csc3c2CCCC3)=O)o1)=O |
| InChI | InChI=1S/C20H17N3O4S/c24-20(16-12-28-19-8-4-2-5-14(16)19)22-21-11-13-9-10-18(27-13)15-6-1-3-7-17(15)23(25)26/h1,3,6-7,9-12H,2,4-5,8H2,(H,22,24) |
| InChIK | ZGACOPZVCOEBKS-UHFFFAOYSA-N |
| TotalMolweight | 395.438 |
| Molweight | 395.438 |
| MonoisotopicMass | 395.093977 |
| CLogP | 4.2423 |
| CLogS | -6.743 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 297.59 |
| Relative PSA | 0.33906 |
| PolarSurfaceArea | 128.66 |
| Druglikeness | -1.9416 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | 2 - N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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