2-[4-[2-(2-carboxyphenyl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[4-[2-(2-carboxyphenyl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[2-(2-carboxyphenyl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-[(2-carboxyphenyl)thio]-1-oxopropyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[2-(2-carboxyphenyl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[2-[(2-carboxyphenyl)thio]propanoylamino]phenyl]cinchoninic acid Formula: C26H20N2O5S MolecularWeight: 472.5124

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O)SC4=CC=CC=C4C(=O)O

Isomeric SMILES

CC(C(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O)SC4=CC=CC=C4C(=O)O

InChI

InChI=1S/C26H20N2O5S/c1-15(34-23-9-5-3-7-19(23)25(30)31)24(29)27-17-12-10-16(11-13-17)22-14-20(26(32)33)18-6-2-4-8-21(18)28-22/h2-15H,1H3,(H,27,29)(H,30,31)(H,32,33)