N-[(Z)-(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C20H17N4O3FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C20H17N4O3FS |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c(ccc(N1CCCC1)c1)c1F)=O)c2)=O |
| InChI | InChI=1S/C20H17FN4O3S/c21-17-11-15(24-7-1-2-8-24)4-3-13(17)12-22-23-20(26)19-10-14-9-16(25(27)28)5-6-18(14)29-19/h3-6,9-12H,1-2,7-8H2,(H,23,26) |
| InChIK | LSXWSYUHWKQEEG-UHFFFAOYSA-N |
| TotalMolweight | 412.444 |
| Molweight | 412.444 |
| MonoisotopicMass | 412.100539 |
| CLogP | 3.793 |
| CLogS | -6.566 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 299.39 |
| Relative PSA | 0.30175 |
| PolarSurfaceArea | 118.76 |
| Druglikeness | 0.57097 |
| 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 | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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