[6-[cyano(phenyl)methyl]-2-ethylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-[cyano(phenyl)methyl]-2-ethylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(phenyl)methyl]-2-ethylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(phenyl)methyl]-2-(ethylthio)-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(phenyl)methyl]-2-ethylsulfanylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(phenyl)methyl]-2-(ethylthio)pyrimidin-4-yl] ester Formula: C21H19N3O3S2 MolecularWeight: 425.52386

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=NC(=CC(=N1)OS(=O)(=O)C2=CC=C(C=C2)C)C(C#N)C3=CC=CC=C3

Isomeric SMILES

CCSC1=NC(=CC(=N1)OS(=O)(=O)C2=CC=C(C=C2)C)C(C#N)C3=CC=CC=C3

InChI

InChI=1S/C21H19N3O3S2/c1-3-28-21-23-19(18(14-22)16-7-5-4-6-8-16)13-20(24-21)27-29(25,26)17-11-9-15(2)10-12-17/h4-13,18H,3H2,1-2H3