[6-[cyano(phenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yl-pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-[cyano(phenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-yl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(phenyl)methyl]-5-isopropyl-2-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(phenyl)methyl]-2-[(4-methoxyphenyl)methylthio]-5-propan-2-yl-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(phenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-propan-2-ylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(phenyl)methyl]-5-isopropyl-2-(p-anisylthio)pyrimidin-4-yl] ester Formula: C30H29N3O4S2 MolecularWeight: 559.69896

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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=CC=C3)SCC4=CC=C(C=C4)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2C(C)C)C(C#N)C3=CC=CC=C3)SCC4=CC=C(C=C4)OC

InChI

InChI=1S/C30H29N3O4S2/c1-20(2)27-28(26(18-31)23-8-6-5-7-9-23)32-30(38-19-22-12-14-24(36-4)15-13-22)33-29(27)37-39(34,35)25-16-10-21(3)11-17-25/h5-17,20,26H,19H2,1-4H3