methyl (3R)-2-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: methyl (3R)-2-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: methyl (3R)-2-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3R)-2-[2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester IUPAC Name: methyl (3R)-2-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3R)-2-[2-[(1-oxidopyridin-1-ium-2-yl)thio]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester Formula: C18H18N2O4S MolecularWeight: 358.41152

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC2=CC=CC=C2CN1C(=O)CSC3=CC=CC=[N+]3[O-]

Isomeric SMILES

COC(=O)[C@H]1CC2=CC=CC=C2CN1C(=O)CSC3=CC=CC=[N+]3[O-]

InChI

InChI=1S/C18H18N2O4S/c1-24-18(22)15-10-13-6-2-3-7-14(13)11-19(15)16(21)12-25-17-8-4-5-9-20(17)23/h2-9,15H,10-12H2,1H3/t15-/m1/s1