N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C20H12N3O4ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C20H12N3O4ClS |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c1ccc(-c(cc3)ccc3Cl)o1)=O)c2)=O |
| InChI | InChI=1S/C20H12ClN3O4S/c21-14-3-1-12(2-4-14)17-7-6-16(28-17)11-22-23-20(25)19-10-13-9-15(24(26)27)5-8-18(13)29-19/h1-11H,(H,23,25) |
| InChIK | FWHLLJGVAASJLS-UHFFFAOYSA-N |
| TotalMolweight | 425.851 |
| Molweight | 425.851 |
| MonoisotopicMass | 425.023704 |
| CLogP | 4.7461 |
| CLogS | -7.726 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 306.07 |
| Relative PSA | 0.32966 |
| PolarSurfaceArea | 128.66 |
| Druglikeness | 2.4199 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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