(3S)-2-[2-(1-methylimidazol-2-yl)sulfanylethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: (3S)-2-[2-(1-methylimidazol-2-yl)sulfanylethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: (3S)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-[2-[(1-methyl-2-imidazolyl)thio]-1-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate IUPAC Name: (3S)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-[2-[(1-methylimidazol-2-yl)thio]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Formula: C16H16N3O3S- MolecularWeight: 330.38154

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=CN=C1SCC(=O)N2CC3=CC=CC=C3CC2C(=O)[O-]

Isomeric SMILES

CN1C=CN=C1SCC(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)[O-]

InChI

InChI=1S/C16H17N3O3S/c1-18-7-6-17-16(18)23-10-14(20)19-9-12-5-3-2-4-11(12)8-13(19)15(21)22/h2-7,13H,8-10H2,1H3,(H,21,22)/p-1/t13-/m0/s1