[6-[cyano(phenyl)methyl]-5-ethyl-2-propan-2-ylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-[cyano(phenyl)methyl]-5-ethyl-2-propan-2-ylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(phenyl)methyl]-5-ethyl-2-isopropylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(phenyl)methyl]-5-ethyl-2-(propan-2-ylthio)-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(phenyl)methyl]-5-ethyl-2-propan-2-ylsulfanylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(phenyl)methyl]-5-ethyl-2-(isopropylthio)pyrimidin-4-yl] ester Formula: C24H25N3O3S2 MolecularWeight: 467.6036

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(N=C(N=C1OS(=O)(=O)C2=CC=C(C=C2)C)SC(C)C)C(C#N)C3=CC=CC=C3

Isomeric SMILES

CCC1=C(N=C(N=C1OS(=O)(=O)C2=CC=C(C=C2)C)SC(C)C)C(C#N)C3=CC=CC=C3

InChI

InChI=1S/C24H25N3O3S2/c1-5-20-22(21(15-25)18-9-7-6-8-10-18)26-24(31-16(2)3)27-23(20)30-32(28,29)19-13-11-17(4)12-14-19/h6-14,16,21H,5H2,1-4H3