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

Systemtic Name: [6-[cyano(naphthalen-1-yl)methyl]-5-methyl-2-prop-2-ynylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(1-naphthyl)methyl]-5-methyl-2-prop-2-ynylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthalenyl)methyl]-5-methyl-2-(prop-2-ynylthio)-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(naphthalen-1-yl)methyl]-5-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthyl)methyl]-5-methyl-2-(propargylthio)pyrimidin-4-yl] ester Formula: C27H21N3O3S2 MolecularWeight: 499.60394

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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=CC4=CC=CC=C43)SCC#C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2C)C(C#N)C3=CC=CC4=CC=CC=C43)SCC#C

InChI

InChI=1S/C27H21N3O3S2/c1-4-16-34-27-29-25(24(17-28)23-11-7-9-20-8-5-6-10-22(20)23)19(3)26(30-27)33-35(31,32)21-14-12-18(2)13-15-21/h1,5-15,24H,16H2,2-3H3