O-pyridin-2-yl 6-bromanyl-2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carbothioate

Systemtic Name: O-pyridin-2-yl 6-bromanyl-2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carbothioate Openeye Name: O-(2-pyridyl) 6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenyl-isoquinoline-3-carbothioate CAS Name: 6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenyl-3-isoquinolinecarbothioic acid O-(2-pyridinyl) ester IUPAC Name: O-pyridin-2-yl 6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carbothioate Traditional Name: 6-bromo-1-keto-2-(4-mesylbenzyl)-4-phenyl-isoquinoline-3-carbothioic acid O-(2-pyridyl) ester Formula: C29H21BrN2O4S2 MolecularWeight: 605.52204

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Br)C4=CC=CC=C4)C(=S)OC5=CC=CC=N5

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Br)C4=CC=CC=C4)C(=S)OC5=CC=CC=N5

InChI

InChI=1S/C29H21BrN2O4S2/c1-38(34,35)22-13-10-19(11-14-22)18-32-27(29(37)36-25-9-5-6-16-31-25)26(20-7-3-2-4-8-20)24-17-21(30)12-15-23(24)28(32)33/h2-17H,18H2,1H3