N-[(Z)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiophene-2-carboxamide
Formula:C21H16N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiophene-2-carboxamide |
| MolecularFormula | C21H16N4O3S |
| Smiles | [O-][N+](c1ccc(Cn2c(cccc3)c3c(/C=N\NC(c3cccs3)=O)c2)cc1)=O |
| InChI | InChI=1S/C21H16N4O3S/c26-21(20-6-3-11-29-20)23-22-12-16-14-24(19-5-2-1-4-18(16)19)13-15-7-9-17(10-8-15)25(27)28/h1-12,14H,13H2,(H,23,26) |
| InChIK | QGRFORSCKWYLEI-UHFFFAOYSA-N |
| TotalMolweight | 404.449 |
| Molweight | 404.449 |
| MonoisotopicMass | 404.094311 |
| CLogP | 3.6763 |
| CLogS | -5.169 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 303.92 |
| Relative PSA | 0.30817 |
| PolarSurfaceArea | 120.45 |
| Druglikeness | 2.5395 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiophene-2-carboxamide | 2 - N-[(Z)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiophene-2-carboxamide
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