(S)-Warfarin
4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one
Molecular Identity
(S)-Warfarin
4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one
PubChem CID: 54688261
(S)-warfarin is a 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (S)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide). It is a conjugate acid of a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin.
2D Structure
Properties
C19H16O4
Molecular Formula
308.30
Molecular Weight
g/mol
308.1049
Exact Mass
Da
2.7
XLogP
Drug-like (Lipinski: < 5)
63.6
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
4
H-Bond Acceptors
501
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)OIsomeric SMILES
SMILES: CC(=O)C[C@@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)OSynonyms(20)
(S)-Warfarin(-)-WarfarinS-WARFARINlevrowarfarinWarfarin, (S)-UNII-HP31W7FNP44-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one4-HYDROXY-3-[(1S)-3-OXO-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE(S)-4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2-benzopyroneWARFARIN, L-EINECS 226-907-3CHEBI:87738DTXSID50873382Coumarin, 3-(.alpha.-acetonylbenzyl)-4-hydroxy-, (S)-(-)-2H-1-BENZOPYRAN-2-ONE, 4-HYDROXY-3-((1S)-3-OXO-1-PHENYLBUTYL)-
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to (S)-Warfarin
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