(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C20H15N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C20H15N3O3S |
| Smiles | O/C(/c1ccncc1)=C(/C(c1cccs1)N(Cc1cnccc1)C1=O)\C1=O |
| InChI | InChI=1S/C20H15N3O3S/c24-18(14-5-8-21-9-6-14)16-17(15-4-2-10-27-15)23(20(26)19(16)25)12-13-3-1-7-22-11-13/h1-11,17,24H,12H2/t17-/m0/s1 |
| InChIK | HYRDDSYRNFZUIX-KRWDZBQOSA-N |
| TotalMolweight | 377.423 |
| Molweight | 377.423 |
| MonoisotopicMass | 377.083412 |
| CLogP | 1.222 |
| CLogS | -1.891 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 274.07 |
| Relative PSA | 0.31025 |
| PolarSurfaceArea | 111.63 |
| Druglikeness | 2.0601 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
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1 - (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
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