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

Systemtic Name: 2-[2-(6-butyl-3-cyano-pyridin-2-yl)sulfanylbutanoylamino]benzoic acid Openeye Name: 2-[2-[(6-butyl-3-cyano-2-pyridyl)sulfanyl]butanoylamino]benzoic acid CAS Name: 2-[[2-[(6-butyl-3-cyano-2-pyridinyl)thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 2-[2-(6-butyl-3-cyanopyridin-2-yl)sulfanylbutanoylamino]benzoic acid Traditional Name: 2-[2-[(6-butyl-3-cyano-2-pyridyl)thio]butanoylamino]benzoic acid Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=C(C=C1)C#N)SC(CC)C(=O)NC2=CC=CC=C2C(=O)O

Isomeric SMILES

CCCCC1=NC(=C(C=C1)C#N)SC(CC)C(=O)NC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C21H23N3O3S/c1-3-5-8-15-12-11-14(13-22)20(23-15)28-18(4-2)19(25)24-17-10-7-6-9-16(17)21(26)27/h6-7,9-12,18H,3-5,8H2,1-2H3,(H,24,25)(H,26,27)