6-butyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid

Systemtic Name: 6-butyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid Openeye Name: 6-butyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid CAS Name: 6-butyl-2-[4-(methylthio)phenyl]-4-quinolinecarboxylic acid IUPAC Name: 6-butyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid Traditional Name: 6-butyl-2-[4-(methylthio)phenyl]cinchoninic acid Formula: C21H21NO2S MolecularWeight: 351.46194

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CC=C(C=C3)SC

Isomeric SMILES

CCCCC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CC=C(C=C3)SC

InChI

InChI=1S/C21H21NO2S/c1-3-4-5-14-6-11-19-17(12-14)18(21(23)24)13-20(22-19)15-7-9-16(25-2)10-8-15/h6-13H,3-5H2,1-2H3,(H,23,24)