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

Systemtic Name: (phenylmethyl) 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]ethanoate Openeye Name: benzyl 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate CAS Name: 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)thio]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate Traditional Name: 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)thio]acetic acid benzyl ester Formula: C25H22N2O2S MolecularWeight: 414.51938

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(N=C(C(=C2C1)C#N)SCC(=O)OCC3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

C1CCC2=C(N=C(C(=C2C1)C#N)SCC(=O)OCC3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C25H22N2O2S/c26-15-22-20-13-7-8-14-21(20)24(19-11-5-2-6-12-19)27-25(22)30-17-23(28)29-16-18-9-3-1-4-10-18/h1-6,9-12H,7-8,13-14,16-17H2