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

Systemtic Name: methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylate Openeye Name: methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenyl-isoquinoline-3-carboxylate CAS Name: 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid methyl ester IUPAC Name: methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate Traditional Name: 1-keto-2-(4-mesylbenzyl)-4-phenyl-isoquinoline-3-carboxylic acid methyl ester Formula: C25H21NO5S MolecularWeight: 447.50294

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=CC=CC=C2C(=O)N1CC3=CC=C(C=C3)S(=O)(=O)C)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=C(C2=CC=CC=C2C(=O)N1CC3=CC=C(C=C3)S(=O)(=O)C)C4=CC=CC=C4

InChI

InChI=1S/C25H21NO5S/c1-31-25(28)23-22(18-8-4-3-5-9-18)20-10-6-7-11-21(20)24(27)26(23)16-17-12-14-19(15-13-17)32(2,29)30/h3-15H,16H2,1-2H3