[6-[cyano(naphthalen-1-yl)methyl]-2-cyclopentylsulfanyl-5-ethyl-pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-[cyano(naphthalen-1-yl)methyl]-2-cyclopentylsulfanyl-5-ethyl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(1-naphthyl)methyl]-2-cyclopentylsulfanyl-5-ethyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthalenyl)methyl]-2-(cyclopentylthio)-5-ethyl-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(naphthalen-1-yl)methyl]-2-cyclopentylsulfanyl-5-ethylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthyl)methyl]-2-(cyclopentylthio)-5-ethyl-pyrimidin-4-yl] ester Formula: C30H29N3O3S2 MolecularWeight: 543.69956

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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=CC5=CC=CC=C54

Isomeric SMILES

CCC1=C(N=C(N=C1OS(=O)(=O)C2=CC=C(C=C2)C)SC3CCCC3)C(C#N)C4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C30H29N3O3S2/c1-3-24-28(27(19-31)26-14-8-10-21-9-4-7-13-25(21)26)32-30(37-22-11-5-6-12-22)33-29(24)36-38(34,35)23-17-15-20(2)16-18-23/h4,7-10,13-18,22,27H,3,5-6,11-12H2,1-2H3