[6-[cyano(naphthalen-1-yl)methyl]-2-propan-2-ylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-[cyano(naphthalen-1-yl)methyl]-2-propan-2-ylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(1-naphthyl)methyl]-2-isopropylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthalenyl)methyl]-2-(propan-2-ylthio)-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(naphthalen-1-yl)methyl]-2-propan-2-ylsulfanylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthyl)methyl]-2-(isopropylthio)pyrimidin-4-yl] ester Formula: C26H23N3O3S2 MolecularWeight: 489.60912

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2)C(C#N)C3=CC=CC4=CC=CC=C43)SC(C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2)C(C#N)C3=CC=CC4=CC=CC=C43)SC(C)C

InChI

InChI=1S/C26H23N3O3S2/c1-17(2)33-26-28-24(23(16-27)22-10-6-8-19-7-4-5-9-21(19)22)15-25(29-26)32-34(30,31)20-13-11-18(3)12-14-20/h4-15,17,23H,1-3H3