(4E)-1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C22H16NO3FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H16NO3FS |
| Smiles | O/C(/c(cc1)ccc1F)=C(\C(c1cccs1)N(Cc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C22H16FNO3S/c23-16-10-8-15(9-11-16)20(25)18-19(17-7-4-12-28-17)24(22(27)21(18)26)13-14-5-2-1-3-6-14/h1-12,19,25H,13H2/t19-/m0/s1 |
| InChIK | YOTIVMHCZYXULJ-IBGZPJMESA-N |
| TotalMolweight | 393.437 |
| Molweight | 393.437 |
| MonoisotopicMass | 393.083492 |
| CLogP | 3.3246 |
| CLogS | -3.795 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 282.9 |
| Relative PSA | 0.22301 |
| PolarSurfaceArea | 85.85 |
| Druglikeness | 0.72008 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (4E)-1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4E)-1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
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