4-(4-methoxycarbonylphenyl)-2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-3-propanoyl-isoquinoline-6-carboxylic acid

Systemtic Name: 4-(4-methoxycarbonylphenyl)-2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-3-propanoyl-isoquinoline-6-carboxylic acid Openeye Name: 4-(4-methoxycarbonylphenyl)-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoyl-isoquinoline-6-carboxylic acid CAS Name: 4-(4-methoxycarbonylphenyl)-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-(1-oxopropyl)-6-isoquinolinecarboxylic acid IUPAC Name: 4-(4-methoxycarbonylphenyl)-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinoline-6-carboxylic acid Traditional Name: 4-(4-carbomethoxyphenyl)-1-keto-2-(4-mesylbenzyl)-3-propionyl-isoquinoline-6-carboxylic acid Formula: C29H25NO8S MolecularWeight: 547.5757

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C1=C(C2=C(C=CC(=C2)C(=O)O)C(=O)N1CC3=CC=C(C=C3)S(=O)(=O)C)C4=CC=C(C=C4)C(=O)OC

Isomeric SMILES

CCC(=O)C1=C(C2=C(C=CC(=C2)C(=O)O)C(=O)N1CC3=CC=C(C=C3)S(=O)(=O)C)C4=CC=C(C=C4)C(=O)OC

InChI

InChI=1S/C29H25NO8S/c1-4-24(31)26-25(18-7-9-19(10-8-18)29(35)38-2)23-15-20(28(33)34)11-14-22(23)27(32)30(26)16-17-5-12-21(13-6-17)39(3,36)37/h5-15H,4,16H2,1-3H3,(H,33,34)