N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C20H13N4O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C20H13N4O3ClS |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c1cccn1-c(cc1)ccc1Cl)=O)c2)=O |
| InChI | InChI=1S/C20H13ClN4O3S/c21-14-3-5-15(6-4-14)24-9-1-2-17(24)12-22-23-20(26)19-11-13-10-16(25(27)28)7-8-18(13)29-19/h1-12H,(H,23,26) |
| InChIK | NPEBKBRWNFTWLQ-UHFFFAOYSA-N |
| TotalMolweight | 424.867 |
| Molweight | 424.867 |
| MonoisotopicMass | 424.039688 |
| CLogP | 4.0461 |
| CLogS | -8.603 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 305.58 |
| Relative PSA | 0.3065 |
| PolarSurfaceArea | 120.45 |
| Druglikeness | 1.4249 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide | 2 - N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
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