5-nitro-N-[(Z)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C25H17N5O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-N-[(Z)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 5-nitro-N-[(Z)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C25H17N5O5S |
| Smiles | [O-][N+](c1ccc(Cn2c(cccc3)c3c(/C=N\NC(c3cc(cc(cc4)[N+]([O-])=O)c4s3)=O)c2)cc1)=O |
| InChI | InChI=1S/C25H17N5O5S/c31-25(24-12-17-11-20(30(34)35)9-10-23(17)36-24)27-26-13-18-15-28(22-4-2-1-3-21(18)22)14-16-5-7-19(8-6-16)29(32)33/h1-13,15H,14H2,(H,27,31) |
| InChIK | SFUXEAJATFYLKX-UHFFFAOYSA-N |
| TotalMolweight | 499.506 |
| Molweight | 499.506 |
| MonoisotopicMass | 499.09504 |
| CLogP | 3.8093 |
| CLogS | -6.968 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 362.19 |
| Relative PSA | 0.34258 |
| PolarSurfaceArea | 166.27 |
| Druglikeness | 2.1196 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 5-nitro-N-[(Z)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide | 2 - 5-nitro-N-[(Z)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
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