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

Systemtic Name: 4-[3-(6-butyl-3-cyano-pyridin-2-yl)sulfanylpropanoylamino]benzoic acid Openeye Name: 4-[3-[(6-butyl-3-cyano-2-pyridyl)sulfanyl]propanoylamino]benzoic acid CAS Name: 4-[[3-[(6-butyl-3-cyano-2-pyridinyl)thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-[3-(6-butyl-3-cyanopyridin-2-yl)sulfanylpropanoylamino]benzoic acid Traditional Name: 4-[3-[(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)SCCC(=O)NC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

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

InChI

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