2-chloranyl-5-[3-[3-cyano-6-(2-methylpropyl)pyridin-2-yl]sulfanylpropanoylamino]benzoic acid

Systemtic Name: 2-chloranyl-5-[3-[3-cyano-6-(2-methylpropyl)pyridin-2-yl]sulfanylpropanoylamino]benzoic acid Openeye Name: 2-chloro-5-[3-[(3-cyano-6-isobutyl-2-pyridyl)sulfanyl]propanoylamino]benzoic acid CAS Name: 2-chloro-5-[[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 2-chloro-5-[3-[3-cyano-6-(2-methylpropyl)pyridin-2-yl]sulfanylpropanoylamino]benzoic acid Traditional Name: 2-chloro-5-[3-[(3-cyano-6-isobutyl-2-pyridyl)thio]propanoylamino]benzoic acid Formula: C20H20ClN3O3S MolecularWeight: 417.9091

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=NC(=C(C=C1)C#N)SCCC(=O)NC2=CC(=C(C=C2)Cl)C(=O)O

Isomeric SMILES

CC(C)CC1=NC(=C(C=C1)C#N)SCCC(=O)NC2=CC(=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C20H20ClN3O3S/c1-12(2)9-14-4-3-13(11-22)19(24-14)28-8-7-18(25)23-15-5-6-17(21)16(10-15)20(26)27/h3-6,10,12H,7-9H2,1-2H3,(H,23,25)(H,26,27)