2-chloranyl-5-[3-(3-cyano-4,6-dimethyl-pyridin-2-yl)sulfanylpropanoylamino]benzoic acid

Systemtic Name: 2-chloranyl-5-[3-(3-cyano-4,6-dimethyl-pyridin-2-yl)sulfanylpropanoylamino]benzoic acid Openeye Name: 2-chloro-5-[3-[(3-cyano-4,6-dimethyl-2-pyridyl)sulfanyl]propanoylamino]benzoic acid CAS Name: 2-chloro-5-[[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 2-chloro-5-[3-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanylpropanoylamino]benzoic acid Traditional Name: 2-chloro-5-[3-[(3-cyano-4,6-dimethyl-2-pyridyl)thio]propanoylamino]benzoic acid Formula: C18H16ClN3O3S MolecularWeight: 389.85594

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=C1C#N)SCCC(=O)NC2=CC(=C(C=C2)Cl)C(=O)O)C

Isomeric SMILES

CC1=CC(=NC(=C1C#N)SCCC(=O)NC2=CC(=C(C=C2)Cl)C(=O)O)C

InChI

InChI=1S/C18H16ClN3O3S/c1-10-7-11(2)21-17(14(10)9-20)26-6-5-16(23)22-12-3-4-15(19)13(8-12)18(24)25/h3-4,7-8H,5-6H2,1-2H3,(H,22,23)(H,24,25)