5-nitro-N-[(Z)-[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C20H13N5O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-N-[(Z)-[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 5-nitro-N-[(Z)-[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C20H13N5O5S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c1cccn1-c1cc([N+]([O-])=O)ccc1)=O)c2)=O |
| InChI | InChI=1S/C20H13N5O5S/c26-20(19-10-13-9-16(25(29)30)6-7-18(13)31-19)22-21-12-17-5-2-8-23(17)14-3-1-4-15(11-14)24(27)28/h1-12H,(H,22,26) |
| InChIK | JSOFLBMVEMWITQ-UHFFFAOYSA-N |
| TotalMolweight | 435.419 |
| Molweight | 435.419 |
| MonoisotopicMass | 435.06374 |
| CLogP | 2.5185 |
| CLogS | -8.327 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 313.83 |
| Relative PSA | 0.39537 |
| PolarSurfaceArea | 166.27 |
| Druglikeness | 1.3914 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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