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

Systemtic Name: [6-[cyano(phenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(phenyl)methyl]-2-isopropylsulfanyl-5-methyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(phenyl)methyl]-5-methyl-2-(propan-2-ylthio)-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(phenyl)methyl]-5-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(phenyl)methyl]-2-(isopropylthio)-5-methyl-pyrimidin-4-yl] ester Formula: C23H23N3O3S2 MolecularWeight: 453.57702

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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)SC(C)C

Isomeric SMILES

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

InChI

InChI=1S/C23H23N3O3S2/c1-15(2)30-23-25-21(20(14-24)18-8-6-5-7-9-18)17(4)22(26-23)29-31(27,28)19-12-10-16(3)11-13-19/h5-13,15,20H,1-4H3