(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C22H21NO6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H21NO6S |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccs1)N(CC1OCCC1)C1=O)/C1=O |
| InChI | InChI=1S/C22H21NO6S/c24-20(13-5-6-15-16(11-13)29-9-8-28-15)18-19(17-4-2-10-30-17)23(22(26)21(18)25)12-14-3-1-7-27-14/h2,4-6,10-11,14,19,24H,1,3,7-9,12H2 |
| InChIK | MKIKQNGXBMMOBZ-UHFFFAOYSA-N |
| TotalMolweight | 427.476 |
| Molweight | 427.476 |
| MonoisotopicMass | 427.108959 |
| CLogP | 2.0843 |
| CLogS | -3.025 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 301.09 |
| Relative PSA | 0.30918 |
| PolarSurfaceArea | 113.54 |
| Druglikeness | -6.3285 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 12 |
| Amides | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
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