N-[(Z)-[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C24H16N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C24H16N4O4S |
| Smiles | N#Cc1c(COc2c(/C=N\NC(c3cc(cc(cc4)[N+]([O-])=O)c4s3)=O)cccc2)cccc1 |
| InChI | InChI=1S/C24H16N4O4S/c25-13-16-5-1-2-7-18(16)15-32-21-8-4-3-6-17(21)14-26-27-24(29)23-12-19-11-20(28(30)31)9-10-22(19)33-23/h1-12,14H,15H2,(H,27,29) |
| InChIK | KQGBRSQMQGBNBF-UHFFFAOYSA-N |
| TotalMolweight | 456.481 |
| Molweight | 456.481 |
| MonoisotopicMass | 456.089226 |
| CLogP | 4.3849 |
| CLogS | -7.644 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 346.43 |
| Relative PSA | 0.31853 |
| PolarSurfaceArea | 148.54 |
| Druglikeness | -3.8993 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide | 2 - N-[(Z)-[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
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