6-bromanyl-2-[[4-[(4-carboxyphenyl)sulfanylmethyl]phenyl]methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid

Systemtic Name: 6-bromanyl-2-[[4-[(4-carboxyphenyl)sulfanylmethyl]phenyl]methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid Openeye Name: 6-bromo-2-[[4-[(4-carboxyphenyl)sulfanylmethyl]phenyl]methyl]-1-oxo-4-phenyl-isoquinoline-3-carboxylic acid CAS Name: 6-bromo-2-[[4-[[(4-carboxyphenyl)thio]methyl]phenyl]methyl]-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid IUPAC Name: 6-bromo-2-[[4-[(4-carboxyphenyl)sulfanylmethyl]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid Traditional Name: 6-bromo-2-[4-[[(4-carboxyphenyl)thio]methyl]benzyl]-1-keto-4-phenyl-isoquinoline-3-carboxylic acid Formula: C31H22BrNO5S MolecularWeight: 600.47908

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=C(C=C3)Br)CC4=CC=C(C=C4)CSC5=CC=C(C=C5)C(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=C(C=C3)Br)CC4=CC=C(C=C4)CSC5=CC=C(C=C5)C(=O)O)C(=O)O

InChI

InChI=1S/C31H22BrNO5S/c32-23-12-15-25-26(16-23)27(21-4-2-1-3-5-21)28(31(37)38)33(29(25)34)17-19-6-8-20(9-7-19)18-39-24-13-10-22(11-14-24)30(35)36/h1-16H,17-18H2,(H,35,36)(H,37,38)