3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid

Systemtic Name: 3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid Openeye Name: 3-[(4-cyanophenyl)methylsulfanyl]-1-(2-thienyl)-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid CAS Name: 3-[(4-cyanophenyl)methylthio]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid IUPAC Name: 3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid Traditional Name: 3-[(4-cyanobenzyl)thio]-1-(2-thienyl)-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid Formula: C22H18N2O2S2 MolecularWeight: 406.52052

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(N=C(C(=C2C1)C(=O)O)SCC3=CC=C(C=C3)C#N)C4=CC=CS4

Isomeric SMILES

C1CCC2=C(N=C(C(=C2C1)C(=O)O)SCC3=CC=C(C=C3)C#N)C4=CC=CS4

InChI

InChI=1S/C22H18N2O2S2/c23-12-14-7-9-15(10-8-14)13-28-21-19(22(25)26)16-4-1-2-5-17(16)20(24-21)18-6-3-11-27-18/h3,6-11H,1-2,4-5,13H2,(H,25,26)