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

Systemtic Name: 4-chloranyl-3-[2-(3-cyano-4,6-dimethyl-pyridin-2-yl)sulfanylpropanoylamino]benzoic acid Openeye Name: 4-chloro-3-[2-[(3-cyano-4,6-dimethyl-2-pyridyl)sulfanyl]propanoylamino]benzoic acid CAS Name: 4-chloro-3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanylpropanoylamino]benzoic acid Traditional Name: 4-chloro-3-[2-[(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)SC(C)C(=O)NC2=C(C=CC(=C2)C(=O)O)Cl)C

Isomeric SMILES

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

InChI

InChI=1S/C18H16ClN3O3S/c1-9-6-10(2)21-17(13(9)8-20)26-11(3)16(23)22-15-7-12(18(24)25)4-5-14(15)19/h4-7,11H,1-3H3,(H,22,23)(H,24,25)