(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C22H23N2O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H23N2O4ClS |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c1cccs1)N(CCCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C22H23ClN2O4S/c23-16-6-4-15(5-7-16)20(26)18-19(17-3-1-14-30-17)25(22(28)21(18)27)9-2-8-24-10-12-29-13-11-24/h1,3-7,14,19,26H,2,8-13H2/t19-/m0/s1 |
| InChIK | NGCRBTUVLIGGAZ-IBGZPJMESA-N |
| TotalMolweight | 446.954 |
| Molweight | 446.954 |
| MonoisotopicMass | 446.106705 |
| CLogP | 2.5349 |
| CLogS | -2.654 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 321.57 |
| Relative PSA | 0.23833 |
| PolarSurfaceArea | 98.32 |
| Druglikeness | 2.2287 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off