N-[(Z)-[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C26H19N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C26H19N5O4S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c1cn(CC(Nc3ccccc3)=O)c3c1cccc3)=O)c2)=O |
| InChI | InChI=1S/C26H19N5O4S/c32-25(28-19-6-2-1-3-7-19)16-30-15-18(21-8-4-5-9-22(21)30)14-27-29-26(33)24-13-17-12-20(31(34)35)10-11-23(17)36-24/h1-15H,16H2,(H,28,32)(H,29,33) |
| InChIK | KKQPHJGIAFBDJR-UHFFFAOYSA-N |
| TotalMolweight | 497.534 |
| Molweight | 497.534 |
| MonoisotopicMass | 497.115775 |
| CLogP | 4.0155 |
| CLogS | -6.697 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 367.73 |
| Relative PSA | 0.32132 |
| PolarSurfaceArea | 149.55 |
| Druglikeness | 2.7649 |
| 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 | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide | 2 - N-[(Z)-[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
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