(4E)-1-benzyl-4-[hydroxy(phenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C22H17NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-benzyl-4-[hydroxy(phenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-benzyl-4-[hydroxy(phenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H17NO3S |
| Smiles | O/C(/c1ccccc1)=C(\C(c1cccs1)N(Cc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C22H17NO3S/c24-20(16-10-5-2-6-11-16)18-19(17-12-7-13-27-17)23(22(26)21(18)25)14-15-8-3-1-4-9-15/h1-13,19,24H,14H2/t19-/m0/s1 |
| InChIK | CIQIQJMSEQNLFJ-IBGZPJMESA-N |
| TotalMolweight | 375.447 |
| Molweight | 375.447 |
| MonoisotopicMass | 375.092914 |
| CLogP | 3.2238 |
| CLogS | -3.481 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 276.55 |
| Relative PSA | 0.22813 |
| PolarSurfaceArea | 85.85 |
| Druglikeness | 2.0601 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (4E)-1-benzyl-4-[hydroxy(phenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4E)-1-benzyl-4-[hydroxy(phenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
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