2-[4-[2-(6-azanyl-3,5-dicyano-4-propan-2-yl-pyridin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[4-[2-(6-azanyl-3,5-dicyano-4-propan-2-yl-pyridin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[2-[(6-amino-3,5-dicyano-4-isopropyl-2-pyridyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)thio]-1-oxopropyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[2-(6-amino-3,5-dicyano-4-propan-2-ylpyridin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[2-[(6-amino-3,5-dicyano-4-isopropyl-2-pyridyl)thio]propanoylamino]phenyl]cinchoninic acid Formula: C29H24N6O3S MolecularWeight: 536.60426

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=C(C(=NC(=C1C#N)SC(C)C(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O)N)C#N

Isomeric SMILES

CC(C)C1=C(C(=NC(=C1C#N)SC(C)C(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O)N)C#N

InChI

InChI=1S/C29H24N6O3S/c1-15(2)25-21(13-30)26(32)35-28(22(25)14-31)39-16(3)27(36)33-18-10-8-17(9-11-18)24-12-20(29(37)38)19-6-4-5-7-23(19)34-24/h4-12,15-16H,1-3H3,(H2,32,35)(H,33,36)(H,37,38)