N-[(Z)-[1-(4-fluorophenyl)pyrrol-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C20H13N4O3FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[1-(4-fluorophenyl)pyrrol-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[1-(4-fluorophenyl)pyrrol-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C20H13N4O3FS |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c1cccn1-c(cc1)ccc1F)=O)c2)=O |
| InChI | InChI=1S/C20H13FN4O3S/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 | ISWXKSPVAQKZRQ-UHFFFAOYSA-N |
| TotalMolweight | 408.412 |
| Molweight | 408.412 |
| MonoisotopicMass | 408.069239 |
| CLogP | 3.5409 |
| CLogS | -8.181 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 296.51 |
| Relative PSA | 0.31587 |
| PolarSurfaceArea | 120.45 |
| Druglikeness | 0.051369 |
| 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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