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

Systemtic Name: 2-chloranyl-5-[3-(3-cyano-6-propan-2-yl-pyridin-2-yl)sulfanylpropanoylamino]benzoic acid Openeye Name: 2-chloro-5-[3-[(3-cyano-6-isopropyl-2-pyridyl)sulfanyl]propanoylamino]benzoic acid CAS Name: 2-chloro-5-[[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 2-chloro-5-[3-(3-cyano-6-propan-2-ylpyridin-2-yl)sulfanylpropanoylamino]benzoic acid Traditional Name: 2-chloro-5-[3-[(3-cyano-6-isopropyl-2-pyridyl)thio]propanoylamino]benzoic acid Formula: C19H18ClN3O3S MolecularWeight: 403.88252

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H18ClN3O3S/c1-11(2)16-6-3-12(10-21)18(23-16)27-8-7-17(24)22-13-4-5-15(20)14(9-13)19(25)26/h3-6,9,11H,7-8H2,1-2H3,(H,22,24)(H,25,26)