(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C23H18NO3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C23H18NO3ClS |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c1cccs1)N(CCc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H18ClNO3S/c24-17-10-8-16(9-11-17)21(26)19-20(18-7-4-14-29-18)25(23(28)22(19)27)13-12-15-5-2-1-3-6-15/h1-11,14,20,26H,12-13H2/t20-/m0/s1 |
| InChIK | JFQMPIHPQKTKOS-FQEVSTJZSA-N |
| TotalMolweight | 423.919 |
| Molweight | 423.919 |
| MonoisotopicMass | 423.069591 |
| CLogP | 4.2599 |
| CLogS | -4.329 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 305.73 |
| Relative PSA | 0.20636 |
| PolarSurfaceArea | 85.85 |
| Druglikeness | 2.2632 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
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