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

Systemtic Name: 3-[2-(6-azanyl-3,5-dicyano-4-thiophen-3-yl-pyridin-2-yl)sulfanylbutanoylamino]-4-chloranyl-benzoic acid Openeye Name: 3-[2-[[6-amino-3,5-dicyano-4-(3-thienyl)-2-pyridyl]sulfanyl]butanoylamino]-4-chloro-benzoic acid CAS Name: 3-[[2-[[6-amino-3,5-dicyano-4-(3-thiophenyl)-2-pyridinyl]thio]-1-oxobutyl]amino]-4-chlorobenzoic acid IUPAC Name: 3-[2-(6-amino-3,5-dicyano-4-thiophen-3-ylpyridin-2-yl)sulfanylbutanoylamino]-4-chlorobenzoic acid Traditional Name: 3-[2-[[6-amino-3,5-dicyano-4-(3-thienyl)-2-pyridyl]thio]butanoylamino]-4-chloro-benzoic acid Formula: C22H16ClN5O3S2 MolecularWeight: 497.97714

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H16ClN5O3S2/c1-2-17(20(29)27-16-7-11(22(30)31)3-4-15(16)23)33-21-14(9-25)18(12-5-6-32-10-12)13(8-24)19(26)28-21/h3-7,10,17H,2H2,1H3,(H2,26,28)(H,27,29)(H,30,31)