2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]ethanoic acid

Systemtic Name: 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]ethanoic acid Openeye Name: 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid CAS Name: 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)thio]acetic acid IUPAC Name: 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid Traditional Name: 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)thio]acetic acid Formula: C18H16N2O2S MolecularWeight: 324.39684

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(N=C(C(=C2C1)C#N)SCC(=O)O)C3=CC=CC=C3

Isomeric SMILES

C1CCC2=C(N=C(C(=C2C1)C#N)SCC(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C18H16N2O2S/c19-10-15-13-8-4-5-9-14(13)17(12-6-2-1-3-7-12)20-18(15)23-11-16(21)22/h1-3,6-7H,4-5,8-9,11H2,(H,21,22)