N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C26H17N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C26H17N5O3S |
| Smiles | N#Cc1c(Cn2c(cccc3)c3c(/C=N\NC(c3cc(cc(cc4)[N+]([O-])=O)c4s3)=O)c2)cccc1 |
| InChI | InChI=1S/C26H17N5O3S/c27-13-17-5-1-2-6-18(17)15-30-16-20(22-7-3-4-8-23(22)30)14-28-29-26(32)25-12-19-11-21(31(33)34)9-10-24(19)35-25/h1-12,14,16H,15H2,(H,29,32) |
| InChIK | AHFGGKBMFHFGMC-UHFFFAOYSA-N |
| TotalMolweight | 479.519 |
| Molweight | 479.519 |
| MonoisotopicMass | 479.10521 |
| CLogP | 4.5665 |
| CLogS | -7.281 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 360.23 |
| Relative PSA | 0.29764 |
| PolarSurfaceArea | 144.24 |
| Druglikeness | -2.1604 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide | 2 - N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
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