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

Systemtic Name: [6-[cyano(naphthalen-1-yl)methyl]-2-cyclopentylsulfanyl-5-propan-2-yl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(1-naphthyl)methyl]-2-cyclopentylsulfanyl-5-isopropyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthalenyl)methyl]-2-(cyclopentylthio)-5-propan-2-yl-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(naphthalen-1-yl)methyl]-2-cyclopentylsulfanyl-5-propan-2-ylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthyl)methyl]-2-(cyclopentylthio)-5-isopropyl-pyrimidin-4-yl] ester Formula: C31H31N3O3S2 MolecularWeight: 557.72614

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2C(C)C)C(C#N)C3=CC=CC4=CC=CC=C43)SC5CCCC5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2C(C)C)C(C#N)C3=CC=CC4=CC=CC=C43)SC5CCCC5

InChI

InChI=1S/C31H31N3O3S2/c1-20(2)28-29(27(19-32)26-14-8-10-22-9-4-7-13-25(22)26)33-31(38-23-11-5-6-12-23)34-30(28)37-39(35,36)24-17-15-21(3)16-18-24/h4,7-10,13-18,20,23,27H,5-6,11-12H2,1-3H3