3-[2-(6-butyl-3-cyano-pyridin-2-yl)sulfanylbutanoylamino]-4-chloranyl-benzoic acid

Systemtic Name: 3-[2-(6-butyl-3-cyano-pyridin-2-yl)sulfanylbutanoylamino]-4-chloranyl-benzoic acid Openeye Name: 3-[2-[(6-butyl-3-cyano-2-pyridyl)sulfanyl]butanoylamino]-4-chloro-benzoic acid CAS Name: 3-[[2-[(6-butyl-3-cyano-2-pyridinyl)thio]-1-oxobutyl]amino]-4-chlorobenzoic acid IUPAC Name: 3-[2-(6-butyl-3-cyanopyridin-2-yl)sulfanylbutanoylamino]-4-chlorobenzoic acid Traditional Name: 3-[2-[(6-butyl-3-cyano-2-pyridyl)thio]butanoylamino]-4-chloro-benzoic acid Formula: C21H22ClN3O3S MolecularWeight: 431.93568

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22ClN3O3S/c1-3-5-6-15-9-7-14(12-23)20(24-15)29-18(4-2)19(26)25-17-11-13(21(27)28)8-10-16(17)22/h7-11,18H,3-6H2,1-2H3,(H,25,26)(H,27,28)