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

Systemtic Name: [6-[cyano(phenyl)methyl]-2-cyclopentylsulfanyl-5-ethyl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(phenyl)methyl]-2-cyclopentylsulfanyl-5-ethyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(phenyl)methyl]-2-(cyclopentylthio)-5-ethyl-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(phenyl)methyl]-2-cyclopentylsulfanyl-5-ethylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(phenyl)methyl]-2-(cyclopentylthio)-5-ethyl-pyrimidin-4-yl] ester Formula: C26H27N3O3S2 MolecularWeight: 493.64088

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(N=C(N=C1OS(=O)(=O)C2=CC=C(C=C2)C)SC3CCCC3)C(C#N)C4=CC=CC=C4

Isomeric SMILES

CCC1=C(N=C(N=C1OS(=O)(=O)C2=CC=C(C=C2)C)SC3CCCC3)C(C#N)C4=CC=CC=C4

InChI

InChI=1S/C26H27N3O3S2/c1-3-22-24(23(17-27)19-9-5-4-6-10-19)28-26(33-20-11-7-8-12-20)29-25(22)32-34(30,31)21-15-13-18(2)14-16-21/h4-6,9-10,13-16,20,23H,3,7-8,11-12H2,1-2H3