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

Systemtic Name: 2-chloranyl-5-[3-(3-cyano-4,5,6-trimethyl-pyridin-2-yl)sulfanylpropanoylamino]benzoic acid Openeye Name: 2-chloro-5-[3-[(3-cyano-4,5,6-trimethyl-2-pyridyl)sulfanyl]propanoylamino]benzoic acid CAS Name: 2-chloro-5-[[3-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 2-chloro-5-[3-(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanylpropanoylamino]benzoic acid Traditional Name: 2-chloro-5-[3-[(3-cyano-4,5,6-trimethyl-2-pyridyl)thio]propanoylamino]benzoic acid Formula: C19H18ClN3O3S MolecularWeight: 403.88252

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H18ClN3O3S/c1-10-11(2)15(9-21)18(22-12(10)3)27-7-6-17(24)23-13-4-5-16(20)14(8-13)19(25)26/h4-5,8H,6-7H2,1-3H3,(H,23,24)(H,25,26)