(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C23H24N2O6S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C23H24N2O6S |
| Smiles | O/C(/c(cc1)cc2c1OCO2)=C(/C(c1cccs1)N(CCCN1CCOCC1)C1=O)\C1=O |
| InChI | InChI=1S/C23H24N2O6S/c26-21(15-4-5-16-17(13-15)31-14-30-16)19-20(18-3-1-12-32-18)25(23(28)22(19)27)7-2-6-24-8-10-29-11-9-24/h1,3-5,12-13,20,26H,2,6-11,14H2/t20-/m0/s1 |
| InChIK | NKQXUXJSJDQVKL-FQEVSTJZSA-N |
| TotalMolweight | 456.518 |
| Molweight | 456.518 |
| MonoisotopicMass | 456.135508 |
| CLogP | 2.0403 |
| CLogS | -2.629 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 326.41 |
| Relative PSA | 0.29607 |
| PolarSurfaceArea | 116.78 |
| Druglikeness | 2.164 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 14 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
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