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

Systemtic Name: 3-[3-[6-azanyl-3,5-dicyano-4-(4-propan-2-ylphenyl)pyridin-2-yl]sulfanylpropanoylamino]benzoic acid Openeye Name: 3-[3-[[6-amino-3,5-dicyano-4-(4-isopropylphenyl)-2-pyridyl]sulfanyl]propanoylamino]benzoic acid CAS Name: 3-[[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 3-[3-[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)pyridin-2-yl]sulfanylpropanoylamino]benzoic acid Traditional Name: 3-[3-[(6-amino-3,5-dicyano-4-p-cumenyl-2-pyridyl)thio]propanoylamino]benzoic acid Formula: C26H23N5O3S MolecularWeight: 485.55752

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H23N5O3S/c1-15(2)16-6-8-17(9-7-16)23-20(13-27)24(29)31-25(21(23)14-28)35-11-10-22(32)30-19-5-3-4-18(12-19)26(33)34/h3-9,12,15H,10-11H2,1-2H3,(H2,29,31)(H,30,32)(H,33,34)