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

Systemtic Name: 3-[2-[6-azanyl-3,5-dicyano-4-(furan-2-yl)pyridin-2-yl]sulfanylbutanoylamino]benzoic acid Openeye Name: 3-[2-[[6-amino-3,5-dicyano-4-(2-furyl)-2-pyridyl]sulfanyl]butanoylamino]benzoic acid CAS Name: 3-[[2-[[6-amino-3,5-dicyano-4-(2-furanyl)-2-pyridinyl]thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 3-[2-[6-amino-3,5-dicyano-4-(furan-2-yl)pyridin-2-yl]sulfanylbutanoylamino]benzoic acid Traditional Name: 3-[2-[[6-amino-3,5-dicyano-4-(2-furyl)-2-pyridyl]thio]butanoylamino]benzoic acid Formula: C22H17N5O4S MolecularWeight: 447.46648

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=CC(=C1)C(=O)O)SC2=C(C(=C(C(=N2)N)C#N)C3=CC=CO3)C#N

Isomeric SMILES

CCC(C(=O)NC1=CC=CC(=C1)C(=O)O)SC2=C(C(=C(C(=N2)N)C#N)C3=CC=CO3)C#N

InChI

InChI=1S/C22H17N5O4S/c1-2-17(20(28)26-13-6-3-5-12(9-13)22(29)30)32-21-15(11-24)18(16-7-4-8-31-16)14(10-23)19(25)27-21/h3-9,17H,2H2,1H3,(H2,25,27)(H,26,28)(H,29,30)