5-[2-(6-butyl-3-cyano-pyridin-2-yl)sulfanylethanoylamino]-2-chloranyl-benzoic acid

Systemtic Name: 5-[2-(6-butyl-3-cyano-pyridin-2-yl)sulfanylethanoylamino]-2-chloranyl-benzoic acid Openeye Name: 5-[[2-[(6-butyl-3-cyano-2-pyridyl)sulfanyl]acetyl]amino]-2-chloro-benzoic acid CAS Name: 5-[[2-[(6-butyl-3-cyano-2-pyridinyl)thio]-1-oxoethyl]amino]-2-chlorobenzoic acid IUPAC Name: 5-[[2-(6-butyl-3-cyanopyridin-2-yl)sulfanylacetyl]amino]-2-chlorobenzoic acid Traditional Name: 5-[[2-[(6-butyl-3-cyano-2-pyridyl)thio]acetyl]amino]-2-chloro-benzoic acid Formula: C19H18ClN3O3S MolecularWeight: 403.88252

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=C(C=C1)C#N)SCC(=O)NC2=CC(=C(C=C2)Cl)C(=O)O

Isomeric SMILES

CCCCC1=NC(=C(C=C1)C#N)SCC(=O)NC2=CC(=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C19H18ClN3O3S/c1-2-3-4-13-6-5-12(10-21)18(23-13)27-11-17(24)22-14-7-8-16(20)15(9-14)19(25)26/h5-9H,2-4,11H2,1H3,(H,22,24)(H,25,26)