3-[2-[6-azanyl-3,5-dicyano-4-(4-ethylphenyl)pyridin-2-yl]sulfanylpropanoylamino]benzoic acid

Systemtic Name: 3-[2-[6-azanyl-3,5-dicyano-4-(4-ethylphenyl)pyridin-2-yl]sulfanylpropanoylamino]benzoic acid Openeye Name: 3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridyl]sulfanyl]propanoylamino]benzoic acid CAS Name: 3-[[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 3-[2-[6-amino-3,5-dicyano-4-(4-ethylphenyl)pyridin-2-yl]sulfanylpropanoylamino]benzoic acid Traditional Name: 3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridyl]thio]propanoylamino]benzoic acid Formula: C25H21N5O3S MolecularWeight: 471.53094

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SC(C)C(=O)NC3=CC=CC(=C3)C(=O)O)N)C#N

Isomeric SMILES

CCC1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SC(C)C(=O)NC3=CC=CC(=C3)C(=O)O)N)C#N

InChI

InChI=1S/C25H21N5O3S/c1-3-15-7-9-16(10-8-15)21-19(12-26)22(28)30-24(20(21)13-27)34-14(2)23(31)29-18-6-4-5-17(11-18)25(32)33/h4-11,14H,3H2,1-2H3,(H2,28,30)(H,29,31)(H,32,33)