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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NC(=C(C=C1)C#N)SC(C)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)O

Isomeric SMILES

CCCC1=NC(=C(C=C1)C#N)SC(C)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C19H18ClN3O3S/c1-3-4-13-6-5-12(10-21)18(23-13)27-11(2)17(24)22-14-7-8-16(20)15(9-14)19(25)26/h5-9,11H,3-4H2,1-2H3,(H,22,24)(H,25,26)