(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C20H18NO4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C20H18NO4ClS |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c1cccs1)N(CC1OCCC1)C1=O)/C1=O |
| InChI | InChI=1S/C20H18ClNO4S/c21-13-7-5-12(6-8-13)18(23)16-17(15-4-2-10-27-15)22(20(25)19(16)24)11-14-3-1-9-26-14/h2,4-8,10,14,17,23H,1,3,9,11H2 |
| InChIK | LMXMEZMBNVWMQZ-UHFFFAOYSA-N |
| TotalMolweight | 403.885 |
| Molweight | 403.885 |
| MonoisotopicMass | 403.064506 |
| CLogP | 2.7115 |
| CLogS | -3.579 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 282.49 |
| Relative PSA | 0.25873 |
| PolarSurfaceArea | 95.08 |
| Druglikeness | 0.60565 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | unknown chirality |
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1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
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