[4-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [4-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[[2-(methylthio)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl] ester IUPAC Name: [4-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[[2-(methylthio)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl] ester Formula: C21H21N3O3S2 MolecularWeight: 427.53974

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)NC3=NC(=NC4=C3CCC4)SC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)NC3=NC(=NC4=C3CCC4)SC

InChI

InChI=1S/C21H21N3O3S2/c1-14-6-12-17(13-7-14)29(25,26)27-16-10-8-15(9-11-16)22-20-18-4-3-5-19(18)23-21(24-20)28-2/h6-13H,3-5H2,1-2H3,(H,22,23,24)