4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one
Formula:C24H26N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one is a drug-like molecule.
| MolName | 4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one |
| MolecularFormula | C24H26N2O4S |
| Smiles | OC(C(N(CCCN1CCOCC1)C1c2cccs2)=O)=C1C(/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C24H26N2O4S/c27-19(10-9-18-6-2-1-3-7-18)21-22(20-8-4-17-31-20)26(24(29)23(21)28)12-5-11-25-13-15-30-16-14-25/h1-4,6-10,17,22,28H,5,11-16H2/t22-/m0/s1 |
| InChIK | DYIHZWVQRQSWPO-QFIPXVFZSA-N |
| TotalMolweight | 438.546 |
| Molweight | 438.546 |
| MonoisotopicMass | 438.161328 |
| CLogP | 2.4346 |
| CLogS | -2.628 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 332.65 |
| Relative PSA | 0.23039 |
| PolarSurfaceArea | 98.32 |
| Druglikeness | 6.1998 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! 4-acyl-3-azoline-2-one-3-ol |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - 4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one | 2 - 4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one
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