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

Systemtic Name: 4-[3-[6-azanyl-3,5-dicyano-4-(furan-2-yl)pyridin-2-yl]sulfanylpropanoylamino]benzoic acid Openeye Name: 4-[3-[[6-amino-3,5-dicyano-4-(2-furyl)-2-pyridyl]sulfanyl]propanoylamino]benzoic acid CAS Name: 4-[[3-[[6-amino-3,5-dicyano-4-(2-furanyl)-2-pyridinyl]thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-[3-[6-amino-3,5-dicyano-4-(furan-2-yl)pyridin-2-yl]sulfanylpropanoylamino]benzoic acid Traditional Name: 4-[3-[[6-amino-3,5-dicyano-4-(2-furyl)-2-pyridyl]thio]propanoylamino]benzoic acid Formula: C21H15N5O4S MolecularWeight: 433.4399

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H15N5O4S/c22-10-14-18(16-2-1-8-30-16)15(11-23)20(26-19(14)24)31-9-7-17(27)25-13-5-3-12(4-6-13)21(28)29/h1-6,8H,7,9H2,(H2,24,26)(H,25,27)(H,28,29)