2-[[3-cyano-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoate

Systemtic Name: 2-[[3-cyano-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoate Openeye Name: 2-[[4-(4-benzyloxyphenyl)-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate CAS Name: 2-[[3-cyano-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]thio]acetate IUPAC Name: 2-[[3-cyano-4-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate Traditional Name: 2-[[4-(4-benzoxyphenyl)-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]thio]acetate Formula: C25H21N2O3S- MolecularWeight: 429.51084

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C(=C(C(=N2)SCC(=O)[O-])C#N)C3=CC=C(C=C3)OCC4=CC=CC=C4

Isomeric SMILES

C1CCC2=C(C1)C(=C(C(=N2)SCC(=O)[O-])C#N)C3=CC=C(C=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C25H22N2O3S/c26-14-21-24(20-8-4-5-9-22(20)27-25(21)31-16-23(28)29)18-10-12-19(13-11-18)30-15-17-6-2-1-3-7-17/h1-3,6-7,10-13H,4-5,8-9,15-16H2,(H,28,29)/p-1