2-(3-ethanoylsulfanyl-2-methyl-propanoyl)-6,7-bis(oxidanyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: 2-(3-ethanoylsulfanyl-2-methyl-propanoyl)-6,7-bis(oxidanyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: 2-(3-acetylsulfanyl-2-methyl-propanoyl)-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: 2-[3-(acetylthio)-2-methyl-1-oxopropyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: 2-[3-(acetylthio)-2-methyl-propanoyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C16H19NO6S MolecularWeight: 353.39016

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Descriptors Computed from Structure

Canonical SMILES:

CC(CSC(=O)C)C(=O)N1CC2=CC(=C(C=C2CC1C(=O)O)O)O

Isomeric SMILES

CC(CSC(=O)C)C(=O)N1CC2=CC(=C(C=C2CC1C(=O)O)O)O

InChI

InChI=1S/C16H19NO6S/c1-8(7-24-9(2)18)15(21)17-6-11-5-14(20)13(19)4-10(11)3-12(17)16(22)23/h4-5,8,12,19-20H,3,6-7H2,1-2H3,(H,22,23)