2-[4-oxidanylidene-2-(phenylmethylsulfanyl)-5-[1-(1H-pyrazol-4-yl)ethyl]pyrimidin-1-yl]ethanoic acid

Systemtic Name: 2-[4-oxidanylidene-2-(phenylmethylsulfanyl)-5-[1-(1H-pyrazol-4-yl)ethyl]pyrimidin-1-yl]ethanoic acid Openeye Name: 2-[2-benzylsulfanyl-4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]pyrimidin-1-yl]acetic acid CAS Name: 2-[4-oxo-2-(phenylmethylthio)-5-[1-(1H-pyrazol-4-yl)ethyl]-1-pyrimidinyl]acetic acid IUPAC Name: 2-[2-benzylsulfanyl-4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]pyrimidin-1-yl]acetic acid Traditional Name: 2-[2-(benzylthio)-4-keto-5-[1-(1H-pyrazol-4-yl)ethyl]pyrimidin-1-yl]acetic acid Formula: C18H18N4O3S MolecularWeight: 370.42552

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CNN=C1)C2=CN(C(=NC2=O)SCC3=CC=CC=C3)CC(=O)O

Isomeric SMILES

CC(C1=CNN=C1)C2=CN(C(=NC2=O)SCC3=CC=CC=C3)CC(=O)O

InChI

InChI=1S/C18H18N4O3S/c1-12(14-7-19-20-8-14)15-9-22(10-16(23)24)18(21-17(15)25)26-11-13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,19,20)(H,23,24)