(4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C24H19NO5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C24H19NO5S |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccs1)N(Cc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C24H19NO5S/c26-22(16-8-9-17-18(13-16)30-11-10-29-17)20-21(19-7-4-12-31-19)25(24(28)23(20)27)14-15-5-2-1-3-6-15/h1-9,12-13,21,26H,10-11,14H2/t21-/m0/s1 |
| InChIK | IZRDHMCUVYXHNO-NRFANRHFSA-N |
| TotalMolweight | 433.483 |
| Molweight | 433.483 |
| MonoisotopicMass | 433.098394 |
| CLogP | 3.2026 |
| CLogS | -3.663 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 310.57 |
| Relative PSA | 0.26754 |
| PolarSurfaceArea | 104.31 |
| Druglikeness | -5.0256 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off