N-[(Z)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C20H20N4O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C20H20N4O4S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c1ccc(N3CCCCCC3)o1)=O)c2)=O |
| InChI | InChI=1S/C20H20N4O4S/c25-20(18-12-14-11-15(24(26)27)5-7-17(14)29-18)22-21-13-16-6-8-19(28-16)23-9-3-1-2-4-10-23/h5-8,11-13H,1-4,9-10H2,(H,22,25) |
| InChIK | MLQWDYAKRFJSTH-UHFFFAOYSA-N |
| TotalMolweight | 412.469 |
| Molweight | 412.469 |
| MonoisotopicMass | 412.120526 |
| CLogP | 3.9163 |
| CLogS | -6.999 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 310.25 |
| Relative PSA | 0.33666 |
| PolarSurfaceArea | 131.9 |
| Druglikeness | -0.43188 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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