N-[(Z)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C27H19N3O4S
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is not a drug-like molecule.
| MolName | N-[(Z)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C27H19N3O4S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c(cccc1)c1OCc1cccc3ccccc13)=O)c2)=O |
| InChI | InChI=1S/C27H19N3O4S/c31-27(26-15-21-14-22(30(32)33)12-13-25(21)35-26)29-28-16-19-7-2-4-11-24(19)34-17-20-9-5-8-18-6-1-3-10-23(18)20/h1-16H,17H2,(H,29,31) |
| InChIK | FRSOLULFTZXANO-UHFFFAOYSA-N |
| TotalMolweight | 481.531 |
| Molweight | 481.531 |
| MonoisotopicMass | 481.109627 |
| CLogP | 5.7437 |
| CLogS | -8.477 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 359.32 |
| Relative PSA | 0.26937 |
| PolarSurfaceArea | 124.75 |
| Druglikeness | 0.38073 |
| Mutagenic | low |
| 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 | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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