2-[4-[(5-cyano-4-thiophen-2-yl-pyrimidin-2-yl)amino]phenyl]ethyl 4-methylbenzenesulfonate

Systemtic Name: 2-[4-[(5-cyano-4-thiophen-2-yl-pyrimidin-2-yl)amino]phenyl]ethyl 4-methylbenzenesulfonate Openeye Name: 2-[4-[[5-cyano-4-(2-thienyl)pyrimidin-2-yl]amino]phenyl]ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-[4-[(5-cyano-4-thiophen-2-yl-2-pyrimidinyl)amino]phenyl]ethyl ester IUPAC Name: 2-[4-[(5-cyano-4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-[4-[[5-cyano-4-(2-thienyl)pyrimidin-2-yl]amino]phenyl]ethyl ester Formula: C24H20N4O3S2 MolecularWeight: 476.5706

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=C(C=C2)NC3=NC=C(C(=N3)C4=CC=CS4)C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=C(C=C2)NC3=NC=C(C(=N3)C4=CC=CS4)C#N

InChI

InChI=1S/C24H20N4O3S2/c1-17-4-10-21(11-5-17)33(29,30)31-13-12-18-6-8-20(9-7-18)27-24-26-16-19(15-25)23(28-24)22-3-2-14-32-22/h2-11,14,16H,12-13H2,1H3,(H,26,27,28)