2-[[4-cyano-1-(phenylmethyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]ethanoate

Systemtic Name: 2-[[4-cyano-1-(phenylmethyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]ethanoate Openeye Name: 2-[(1-benzyl-4-cyano-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate CAS Name: 2-[[4-cyano-1-(phenylmethyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]thio]acetate IUPAC Name: 2-[(1-benzyl-4-cyano-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate Traditional Name: 2-[(1-benzyl-4-cyano-5,6,7,8-tetrahydroisoquinolin-3-yl)thio]acetate Formula: C19H17N2O2S- MolecularWeight: 337.41548

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C(=NC(=C2C1)CC3=CC=CC=C3)SCC(=O)[O-])C#N

Isomeric SMILES

C1CCC2=C(C(=NC(=C2C1)CC3=CC=CC=C3)SCC(=O)[O-])C#N

InChI

InChI=1S/C19H18N2O2S/c20-11-16-14-8-4-5-9-15(14)17(10-13-6-2-1-3-7-13)21-19(16)24-12-18(22)23/h1-3,6-7H,4-5,8-10,12H2,(H,22,23)/p-1