3-chloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C20H11N3O4Cl2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-chloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide is not a drug-like molecule.
| MolName | 3-chloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C20H11N3O4Cl2S |
| Smiles | [O-][N+](c(cc1)cc(-c2ccc(/C=N\NC(c(sc3c4cccc3)c4Cl)=O)o2)c1Cl)=O |
| InChI | InChI=1S/C20H11Cl2N3O4S/c21-15-7-5-11(25(27)28)9-14(15)16-8-6-12(29-16)10-23-24-20(26)19-18(22)13-3-1-2-4-17(13)30-19/h1-10H,(H,24,26) |
| InChIK | UESTVEXFSZKISV-UHFFFAOYSA-N |
| TotalMolweight | 460.296 |
| Molweight | 460.296 |
| MonoisotopicMass | 458.984731 |
| CLogP | 5.3521 |
| CLogS | -8.462 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 321.49 |
| Relative PSA | 0.31385 |
| PolarSurfaceArea | 128.66 |
| Druglikeness | 2.4321 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-chloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide | 2 - 3-chloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
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