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

Systemtic Name: 5-[3-(6-azanyl-3,5-dicyano-4-thiophen-3-yl-pyridin-2-yl)sulfanylpropanoylamino]-2-chloranyl-benzoic acid Openeye Name: 5-[3-[[6-amino-3,5-dicyano-4-(3-thienyl)-2-pyridyl]sulfanyl]propanoylamino]-2-chloro-benzoic acid CAS Name: 5-[[3-[[6-amino-3,5-dicyano-4-(3-thiophenyl)-2-pyridinyl]thio]-1-oxopropyl]amino]-2-chlorobenzoic acid IUPAC Name: 5-[3-(6-amino-3,5-dicyano-4-thiophen-3-ylpyridin-2-yl)sulfanylpropanoylamino]-2-chlorobenzoic acid Traditional Name: 5-[3-[[6-amino-3,5-dicyano-4-(3-thienyl)-2-pyridyl]thio]propanoylamino]-2-chloro-benzoic acid Formula: C21H14ClN5O3S2 MolecularWeight: 483.95056

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC(=O)CCSC2=C(C(=C(C(=N2)N)C#N)C3=CSC=C3)C#N)C(=O)O)Cl

Isomeric SMILES

C1=CC(=C(C=C1NC(=O)CCSC2=C(C(=C(C(=N2)N)C#N)C3=CSC=C3)C#N)C(=O)O)Cl

InChI

InChI=1S/C21H14ClN5O3S2/c22-16-2-1-12(7-13(16)21(29)30)26-17(28)4-6-32-20-15(9-24)18(11-3-5-31-10-11)14(8-23)19(25)27-20/h1-3,5,7,10H,4,6H2,(H2,25,27)(H,26,28)(H,29,30)