(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C21H21N2O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C21H21N2O4ClS |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\[C@@H](c1cccs1)N(CCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C21H21ClN2O4S/c22-15-5-3-14(4-6-15)19(25)17-18(16-2-1-13-29-16)24(21(27)20(17)26)8-7-23-9-11-28-12-10-23/h1-6,13,18,25H,7-12H2/t18-/m1/s1 |
| InChIK | QEIZYEAPGRDTKM-GOSISDBHSA-N |
| TotalMolweight | 432.927 |
| Molweight | 432.927 |
| MonoisotopicMass | 432.091055 |
| CLogP | 2.0805 |
| CLogS | -2.384 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 307.81 |
| Relative PSA | 0.24898 |
| PolarSurfaceArea | 98.32 |
| Druglikeness | 2.1777 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
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