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

Systemtic Name: [6-[cyano(naphthalen-1-yl)methyl]-5-ethyl-2-prop-2-ynylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(1-naphthyl)methyl]-5-ethyl-2-prop-2-ynylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthalenyl)methyl]-5-ethyl-2-(prop-2-ynylthio)-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(naphthalen-1-yl)methyl]-5-ethyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthyl)methyl]-5-ethyl-2-(propargylthio)pyrimidin-4-yl] ester Formula: C28H23N3O3S2 MolecularWeight: 513.63052

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(N=C(N=C1OS(=O)(=O)C2=CC=C(C=C2)C)SCC#C)C(C#N)C3=CC=CC4=CC=CC=C43

Isomeric SMILES

CCC1=C(N=C(N=C1OS(=O)(=O)C2=CC=C(C=C2)C)SCC#C)C(C#N)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C28H23N3O3S2/c1-4-17-35-28-30-26(25(18-29)24-12-8-10-20-9-6-7-11-23(20)24)22(5-2)27(31-28)34-36(32,33)21-15-13-19(3)14-16-21/h1,6-16,25H,5,17H2,2-3H3