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

Systemtic Name: 3-[2-(6-azanyl-3,5-dicyano-4-thiophen-2-yl-pyridin-2-yl)sulfanylpropanoylamino]benzoic acid Openeye Name: 3-[2-[[6-amino-3,5-dicyano-4-(2-thienyl)-2-pyridyl]sulfanyl]propanoylamino]benzoic acid CAS Name: 3-[[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 3-[2-(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-2-yl)sulfanylpropanoylamino]benzoic acid Traditional Name: 3-[2-[[6-amino-3,5-dicyano-4-(2-thienyl)-2-pyridyl]thio]propanoylamino]benzoic acid Formula: C21H15N5O3S2 MolecularWeight: 449.5055

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC(=C1)C(=O)O)SC2=C(C(=C(C(=N2)N)C#N)C3=CC=CS3)C#N

Isomeric SMILES

CC(C(=O)NC1=CC=CC(=C1)C(=O)O)SC2=C(C(=C(C(=N2)N)C#N)C3=CC=CS3)C#N

InChI

InChI=1S/C21H15N5O3S2/c1-11(19(27)25-13-5-2-4-12(8-13)21(28)29)31-20-15(10-23)17(16-6-3-7-30-16)14(9-22)18(24)26-20/h2-8,11H,1H3,(H2,24,26)(H,25,27)(H,28,29)