3-[[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]carbonylcarbamothioylamino]benzoic acid

Systemtic Name: 3-[[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]carbonylcarbamothioylamino]benzoic acid Openeye Name: 3-[[2-(3-isobutoxyphenyl)quinoline-4-carbonyl]carbamothioylamino]benzoic acid CAS Name: 3-[[[[[2-[3-(2-methylpropoxy)phenyl]-4-quinolinyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]carbamothioylamino]benzoic acid Traditional Name: 3-[[2-(3-isobutoxyphenyl)quinoline-4-carbonyl]thiocarbamoylamino]benzoic acid Formula: C28H25N3O4S MolecularWeight: 499.5808

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC(=S)NC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

CC(C)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC(=S)NC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C28H25N3O4S/c1-17(2)16-35-21-10-6-7-18(14-21)25-15-23(22-11-3-4-12-24(22)30-25)26(32)31-28(36)29-20-9-5-8-19(13-20)27(33)34/h3-15,17H,16H2,1-2H3,(H,33,34)(H2,29,31,32,36)