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

Systemtic Name: 2-[4-[2-[6-azanyl-3,5-dicyano-4-(4-propan-2-ylphenyl)pyridin-2-yl]sulfanylethanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[[2-[[6-amino-3,5-dicyano-4-(4-isopropylphenyl)-2-pyridyl]sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]thio]-1-oxoethyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[[2-[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)pyridin-2-yl]sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[[2-[(6-amino-3,5-dicyano-4-p-cumenyl-2-pyridyl)thio]acetyl]amino]phenyl]cinchoninic acid Formula: C34H26N6O3S MolecularWeight: 598.67364

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SCC(=O)NC3=CC=C(C=C3)C4=NC5=CC=CC=C5C(=C4)C(=O)O)N)C#N

Isomeric SMILES

CC(C)C1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SCC(=O)NC3=CC=C(C=C3)C4=NC5=CC=CC=C5C(=C4)C(=O)O)N)C#N

InChI

InChI=1S/C34H26N6O3S/c1-19(2)20-7-9-22(10-8-20)31-26(16-35)32(37)40-33(27(31)17-36)44-18-30(41)38-23-13-11-21(12-14-23)29-15-25(34(42)43)24-5-3-4-6-28(24)39-29/h3-15,19H,18H2,1-2H3,(H2,37,40)(H,38,41)(H,42,43)