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

Systemtic Name: [6-[cyano(naphthalen-1-yl)methyl]-2-cyclopentylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(1-naphthyl)methyl]-2-cyclopentylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthalenyl)methyl]-2-(cyclopentylthio)-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(naphthalen-1-yl)methyl]-2-cyclopentylsulfanylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthyl)methyl]-2-(cyclopentylthio)pyrimidin-4-yl] ester Formula: C28H25N3O3S2 MolecularWeight: 515.6464

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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)SC5CCCC5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2)C(C#N)C3=CC=CC4=CC=CC=C43)SC5CCCC5

InChI

InChI=1S/C28H25N3O3S2/c1-19-13-15-22(16-14-19)36(32,33)34-27-17-26(30-28(31-27)35-21-9-3-4-10-21)25(18-29)24-12-6-8-20-7-2-5-11-23(20)24/h2,5-8,11-17,21,25H,3-4,9-10H2,1H3