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

Systemtic Name: 4-[3-[6-azanyl-3,5-dicyano-4-(4-ethylphenyl)pyridin-2-yl]sulfanylpropanoylamino]benzoic acid Openeye Name: 4-[3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridyl]sulfanyl]propanoylamino]benzoic acid CAS Name: 4-[[3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-[3-[6-amino-3,5-dicyano-4-(4-ethylphenyl)pyridin-2-yl]sulfanylpropanoylamino]benzoic acid Traditional Name: 4-[3-[[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)SCCC(=O)NC3=CC=C(C=C3)C(=O)O)N)C#N

Isomeric SMILES

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

InChI

InChI=1S/C25H21N5O3S/c1-2-15-3-5-16(6-4-15)22-19(13-26)23(28)30-24(20(22)14-27)34-12-11-21(31)29-18-9-7-17(8-10-18)25(32)33/h3-10H,2,11-12H2,1H3,(H2,28,30)(H,29,31)(H,32,33)