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

Systemtic Name: 3-[2-(3-cyano-6-propyl-pyridin-2-yl)sulfanylbutanoylamino]benzoic acid Openeye Name: 3-[2-[(3-cyano-6-propyl-2-pyridyl)sulfanyl]butanoylamino]benzoic acid CAS Name: 3-[[2-[(3-cyano-6-propyl-2-pyridinyl)thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 3-[2-(3-cyano-6-propylpyridin-2-yl)sulfanylbutanoylamino]benzoic acid Traditional Name: 3-[2-[(3-cyano-6-propyl-2-pyridyl)thio]butanoylamino]benzoic acid Formula: C20H21N3O3S MolecularWeight: 383.46404

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NC(=C(C=C1)C#N)SC(CC)C(=O)NC2=CC=CC(=C2)C(=O)O

Isomeric SMILES

CCCC1=NC(=C(C=C1)C#N)SC(CC)C(=O)NC2=CC=CC(=C2)C(=O)O

InChI

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