(3S)-2-[2-(2-oxidanidyl-2-oxidanylidene-ethyl)sulfanylethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: (3S)-2-[2-(2-oxidanidyl-2-oxidanylidene-ethyl)sulfanylethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: (3S)-2-[2-(2-oxido-2-oxo-ethyl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-[2-[(2-oxido-2-oxoethyl)thio]-1-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate IUPAC Name: (3S)-2-[2-(2-oxido-2-oxoethyl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-[2-[(2-keto-2-oxido-ethyl)thio]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Formula: C14H13NO5S-2 MolecularWeight: 307.32172

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(CC2=CC=CC=C21)C(=O)CSCC(=O)[O-])C(=O)[O-]

Isomeric SMILES

C1[C@H](N(CC2=CC=CC=C21)C(=O)CSCC(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C14H15NO5S/c16-12(7-21-8-13(17)18)15-6-10-4-2-1-3-9(10)5-11(15)14(19)20/h1-4,11H,5-8H2,(H,17,18)(H,19,20)/p-2/t11-/m0/s1