2-(4-methylsulfanylphenyl)-6-pyrrolidin-1-ylsulfonyl-quinoline-4-carboxylic acid

Systemtic Name: 2-(4-methylsulfanylphenyl)-6-pyrrolidin-1-ylsulfonyl-quinoline-4-carboxylic acid Openeye Name: 2-(4-methylsulfanylphenyl)-6-pyrrolidin-1-ylsulfonyl-quinoline-4-carboxylic acid CAS Name: 2-[4-(methylthio)phenyl]-6-(1-pyrrolidinylsulfonyl)-4-quinolinecarboxylic acid IUPAC Name: 2-(4-methylsulfanylphenyl)-6-pyrrolidin-1-ylsulfonylquinoline-4-carboxylic acid Traditional Name: 2-[4-(methylthio)phenyl]-6-pyrrolidinosulfonyl-cinchoninic acid Formula: C21H20N2O4S2 MolecularWeight: 428.5245

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)S(=O)(=O)N4CCCC4)C(=C2)C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)S(=O)(=O)N4CCCC4)C(=C2)C(=O)O

InChI

InChI=1S/C21H20N2O4S2/c1-28-15-6-4-14(5-7-15)20-13-18(21(24)25)17-12-16(8-9-19(17)22-20)29(26,27)23-10-2-3-11-23/h4-9,12-13H,2-3,10-11H2,1H3,(H,24,25)