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

Systemtic Name: 5-[3-(6-azanyl-3,5-dicyano-4-thiophen-2-yl-pyridin-2-yl)sulfanylpropanoylamino]-2-chloranyl-benzoic acid Openeye Name: 5-[3-[[6-amino-3,5-dicyano-4-(2-thienyl)-2-pyridyl]sulfanyl]propanoylamino]-2-chloro-benzoic acid CAS Name: 5-[[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)thio]-1-oxopropyl]amino]-2-chlorobenzoic acid IUPAC Name: 5-[3-(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-2-yl)sulfanylpropanoylamino]-2-chlorobenzoic acid Traditional Name: 5-[3-[[6-amino-3,5-dicyano-4-(2-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=CSC(=C1)C2=C(C(=NC(=C2C#N)SCCC(=O)NC3=CC(=C(C=C3)Cl)C(=O)O)N)C#N

Isomeric SMILES

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

InChI

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