methyl 6-bromanyl-2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylate

Systemtic Name: methyl 6-bromanyl-2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylate Openeye Name: methyl 6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenyl-isoquinoline-3-carboxylate CAS Name: 6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid methyl ester IUPAC Name: methyl 6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate Traditional Name: 6-bromo-1-keto-2-(4-mesylbenzyl)-4-phenyl-isoquinoline-3-carboxylic acid methyl ester Formula: C25H20BrNO5S MolecularWeight: 526.399

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(C=CC(=C2)Br)C(=O)N1CC3=CC=C(C=C3)S(=O)(=O)C)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=C(C2=C(C=CC(=C2)Br)C(=O)N1CC3=CC=C(C=C3)S(=O)(=O)C)C4=CC=CC=C4

InChI

InChI=1S/C25H20BrNO5S/c1-32-25(29)23-22(17-6-4-3-5-7-17)21-14-18(26)10-13-20(21)24(28)27(23)15-16-8-11-19(12-9-16)33(2,30)31/h3-14H,15H2,1-2H3