(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C23H18N2O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-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-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C23H18N2O5S |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccs1)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H18N2O5S/c26-21(15-5-6-16-17(11-15)30-9-8-29-16)19-20(18-4-2-10-31-18)25(23(28)22(19)27)13-14-3-1-7-24-12-14/h1-7,10-12,20,26H,8-9,13H2/t20-/m0/s1 |
| InChIK | XJBHVBSSWPVARH-FQEVSTJZSA-N |
| TotalMolweight | 434.471 |
| Molweight | 434.471 |
| MonoisotopicMass | 434.093643 |
| CLogP | 2.2017 |
| CLogS | -2.868 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 309.33 |
| Relative PSA | 0.30408 |
| PolarSurfaceArea | 117.2 |
| Druglikeness | -5.0256 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
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