5-nitro-N-[(Z)-(5-phenylfuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C20H13N3O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-nitro-N-[(Z)-(5-phenylfuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 5-nitro-N-[(Z)-(5-phenylfuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C20H13N3O4S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c1ccc(-c3ccccc3)o1)=O)c2)=O |
| InChI | InChI=1S/C20H13N3O4S/c24-20(19-11-14-10-15(23(25)26)6-9-18(14)28-19)22-21-12-16-7-8-17(27-16)13-4-2-1-3-5-13/h1-12H,(H,22,24) |
| InChIK | ZOILAIPLKMUGFB-UHFFFAOYSA-N |
| TotalMolweight | 391.406 |
| Molweight | 391.406 |
| MonoisotopicMass | 391.062677 |
| CLogP | 4.1401 |
| CLogS | -6.99 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 290.65 |
| Relative PSA | 0.34715 |
| PolarSurfaceArea | 128.66 |
| Druglikeness | 2.3841 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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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