4-[2-(4,4-dimethyl-2-methylsulfanyl-3H-quinolin-6-yl)ethynyl]benzoic acid

Systemtic Name: 4-[2-(4,4-dimethyl-2-methylsulfanyl-3H-quinolin-6-yl)ethynyl]benzoic acid Openeye Name: 4-[2-(4,4-dimethyl-2-methylsulfanyl-3H-quinolin-6-yl)ethynyl]benzoic acid CAS Name: 4-[2-[4,4-dimethyl-2-(methylthio)-3H-quinolin-6-yl]ethynyl]benzoic acid IUPAC Name: 4-[2-(4,4-dimethyl-2-methylsulfanyl-3H-quinolin-6-yl)ethynyl]benzoic acid Traditional Name: 4-[2-[4,4-dimethyl-2-(methylthio)-3H-quinolin-6-yl]ethynyl]benzoic acid Formula: C21H19NO2S MolecularWeight: 349.44606

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=NC2=C1C=C(C=C2)C#CC3=CC=C(C=C3)C(=O)O)SC)C

Isomeric SMILES

CC1(CC(=NC2=C1C=C(C=C2)C#CC3=CC=C(C=C3)C(=O)O)SC)C

InChI

InChI=1S/C21H19NO2S/c1-21(2)13-19(25-3)22-18-11-8-15(12-17(18)21)5-4-14-6-9-16(10-7-14)20(23)24/h6-12H,13H2,1-3H3,(H,23,24)