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

Systemtic Name: [6-[cyano(phenyl)methyl]-2-cyclopentylsulfanyl-5-methyl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(phenyl)methyl]-2-cyclopentylsulfanyl-5-methyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(phenyl)methyl]-2-(cyclopentylthio)-5-methyl-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(phenyl)methyl]-2-cyclopentylsulfanyl-5-methylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(phenyl)methyl]-2-(cyclopentylthio)-5-methyl-pyrimidin-4-yl] ester Formula: C25H25N3O3S2 MolecularWeight: 479.6143

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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)SC4CCCC4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2C)C(C#N)C3=CC=CC=C3)SC4CCCC4

InChI

InChI=1S/C25H25N3O3S2/c1-17-12-14-21(15-13-17)33(29,30)31-24-18(2)23(22(16-26)19-8-4-3-5-9-19)27-25(28-24)32-20-10-6-7-11-20/h3-5,8-9,12-15,20,22H,6-7,10-11H2,1-2H3