[6-[cyano(phenyl)methyl]-5-methyl-2-phenacylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-[cyano(phenyl)methyl]-5-methyl-2-phenacylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(phenyl)methyl]-5-methyl-2-phenacylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(phenyl)methyl]-5-methyl-2-(phenacylthio)-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(phenyl)methyl]-5-methyl-2-phenacylsulfanylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(phenyl)methyl]-5-methyl-2-(phenacylthio)pyrimidin-4-yl] ester Formula: C28H23N3O4S2 MolecularWeight: 529.62992

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2C)C(C#N)C3=CC=CC=C3)SCC(=O)C4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2C)C(C#N)C3=CC=CC=C3)SCC(=O)C4=CC=CC=C4

InChI

InChI=1S/C28H23N3O4S2/c1-19-13-15-23(16-14-19)37(33,34)35-27-20(2)26(24(17-29)21-9-5-3-6-10-21)30-28(31-27)36-18-25(32)22-11-7-4-8-12-22/h3-16,24H,18H2,1-2H3