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

Systemtic Name: 3-[2-[6-azanyl-3,5-dicyano-4-(furan-2-yl)pyridin-2-yl]sulfanylpropanoylamino]-4-chloranyl-benzoic acid Openeye Name: 3-[2-[[6-amino-3,5-dicyano-4-(2-furyl)-2-pyridyl]sulfanyl]propanoylamino]-4-chloro-benzoic acid CAS Name: 3-[[2-[[6-amino-3,5-dicyano-4-(2-furanyl)-2-pyridinyl]thio]-1-oxopropyl]amino]-4-chlorobenzoic acid IUPAC Name: 3-[2-[6-amino-3,5-dicyano-4-(furan-2-yl)pyridin-2-yl]sulfanylpropanoylamino]-4-chlorobenzoic acid Traditional Name: 3-[2-[[6-amino-3,5-dicyano-4-(2-furyl)-2-pyridyl]thio]propanoylamino]-4-chloro-benzoic acid Formula: C21H14ClN5O4S MolecularWeight: 467.88496

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H14ClN5O4S/c1-10(19(28)26-15-7-11(21(29)30)4-5-14(15)22)32-20-13(9-24)17(16-3-2-6-31-16)12(8-23)18(25)27-20/h2-7,10H,1H3,(H2,25,27)(H,26,28)(H,29,30)