4-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 4-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 4-[[3-cyano-4-(2-thienyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)thio]methyl]benzoic acid IUPAC Name: 4-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[[3-cyano-4-(2-thienyl)-5,6,7,8-tetrahydroquinolin-2-yl]thio]methyl]benzoic acid Formula: C22H18N2O2S2 MolecularWeight: 406.52052

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C(=C(C(=N2)SCC3=CC=C(C=C3)C(=O)O)C#N)C4=CC=CS4

Isomeric SMILES

C1CCC2=C(C1)C(=C(C(=N2)SCC3=CC=C(C=C3)C(=O)O)C#N)C4=CC=CS4

InChI

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