6-bromanyl-2-[[4-(4-methoxy-4-oxidanylidene-butyl)sulfonylphenyl]methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid

Systemtic Name: 6-bromanyl-2-[[4-(4-methoxy-4-oxidanylidene-butyl)sulfonylphenyl]methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid Openeye Name: 6-bromo-2-[[4-(4-methoxy-4-oxo-butyl)sulfonylphenyl]methyl]-1-oxo-4-phenyl-isoquinoline-3-carboxylic acid CAS Name: 6-bromo-2-[[4-(4-methoxy-4-oxobutyl)sulfonylphenyl]methyl]-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid IUPAC Name: 6-bromo-2-[[4-(4-methoxy-4-oxobutyl)sulfonylphenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid Traditional Name: 6-bromo-1-keto-2-[4-(4-keto-4-methoxy-butyl)sulfonylbenzyl]-4-phenyl-isoquinoline-3-carboxylic acid Formula: C28H24BrNO7S MolecularWeight: 598.46166

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCS(=O)(=O)C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Br)C4=CC=CC=C4)C(=O)O

Isomeric SMILES

COC(=O)CCCS(=O)(=O)C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Br)C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C28H24BrNO7S/c1-37-24(31)8-5-15-38(35,36)21-12-9-18(10-13-21)17-30-26(28(33)34)25(19-6-3-2-4-7-19)23-16-20(29)11-14-22(23)27(30)32/h2-4,6-7,9-14,16H,5,8,15,17H2,1H3,(H,33,34)