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

Systemtic Name: 3-[2-(6-butyl-3-cyano-pyridin-2-yl)sulfanylpropanoylamino]benzoic acid Openeye Name: 3-[2-[(6-butyl-3-cyano-2-pyridyl)sulfanyl]propanoylamino]benzoic acid CAS Name: 3-[[2-[(6-butyl-3-cyano-2-pyridinyl)thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 3-[2-(6-butyl-3-cyanopyridin-2-yl)sulfanylpropanoylamino]benzoic acid Traditional Name: 3-[2-[(6-butyl-3-cyano-2-pyridyl)thio]propanoylamino]benzoic acid Formula: C20H21N3O3S MolecularWeight: 383.46404

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O3S/c1-3-4-7-16-10-9-15(12-21)19(23-16)27-13(2)18(24)22-17-8-5-6-14(11-17)20(25)26/h5-6,8-11,13H,3-4,7H2,1-2H3,(H,22,24)(H,25,26)