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

Systemtic Name: 4-chloranyl-3-[3-[3-cyano-6-(2-methylpropyl)pyridin-2-yl]sulfanylpropanoylamino]benzoic acid Openeye Name: 4-chloro-3-[3-[(3-cyano-6-isobutyl-2-pyridyl)sulfanyl]propanoylamino]benzoic acid CAS Name: 4-chloro-3-[[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[3-[3-cyano-6-(2-methylpropyl)pyridin-2-yl]sulfanylpropanoylamino]benzoic acid Traditional Name: 4-chloro-3-[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=C(C=CC(=C2)C(=O)O)Cl

Isomeric SMILES

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

InChI

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