2-[4-[2-(3-cyano-6-phenyl-pyridin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[4-[2-(3-cyano-6-phenyl-pyridin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[2-[(3-cyano-6-phenyl-2-pyridyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-[(3-cyano-6-phenyl-2-pyridinyl)thio]-1-oxopropyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[2-(3-cyano-6-phenylpyridin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[2-[(3-cyano-6-phenyl-2-pyridyl)thio]propanoylamino]phenyl]cinchoninic acid Formula: C31H22N4O3S MolecularWeight: 530.59638

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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=C(C=CC(=N4)C5=CC=CC=C5)C#N

Isomeric SMILES

CC(C(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O)SC4=C(C=CC(=N4)C5=CC=CC=C5)C#N

InChI

InChI=1S/C31H22N4O3S/c1-19(39-30-22(18-32)13-16-26(35-30)20-7-3-2-4-8-20)29(36)33-23-14-11-21(12-15-23)28-17-25(31(37)38)24-9-5-6-10-27(24)34-28/h2-17,19H,1H3,(H,33,36)(H,37,38)