[3-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [3-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl] 4-methylbenzenesulfonate Openeye Name: [3-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-[[2-(methylthio)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl] ester IUPAC Name: [3-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-[[2-(methylthio)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl] ester Formula: C21H21N3O3S2 MolecularWeight: 427.53974

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O3S2/c1-14-9-11-17(12-10-14)29(25,26)27-16-6-3-5-15(13-16)22-20-18-7-4-8-19(18)23-21(24-20)28-2/h3,5-6,9-13H,4,7-8H2,1-2H3,(H,22,23,24)