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

Systemtic Name: 4-chloranyl-3-[3-(3-cyano-4,6-diphenyl-pyridin-2-yl)sulfanylpropanoylamino]benzoic acid Openeye Name: 4-chloro-3-[3-[(3-cyano-4,6-diphenyl-2-pyridyl)sulfanyl]propanoylamino]benzoic acid CAS Name: 4-chloro-3-[[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[3-(3-cyano-4,6-diphenylpyridin-2-yl)sulfanylpropanoylamino]benzoic acid Traditional Name: 4-chloro-3-[3-[(3-cyano-4,6-diphenyl-2-pyridyl)thio]propanoylamino]benzoic acid Formula: C28H20ClN3O3S MolecularWeight: 513.9947

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=CC(=NC(=C2C#N)SCCC(=O)NC3=C(C=CC(=C3)C(=O)O)Cl)C4=CC=CC=C4

Isomeric SMILES

C1=CC=C(C=C1)C2=CC(=NC(=C2C#N)SCCC(=O)NC3=C(C=CC(=C3)C(=O)O)Cl)C4=CC=CC=C4

InChI

InChI=1S/C28H20ClN3O3S/c29-23-12-11-20(28(34)35)15-25(23)31-26(33)13-14-36-27-22(17-30)21(18-7-3-1-4-8-18)16-24(32-27)19-9-5-2-6-10-19/h1-12,15-16H,13-14H2,(H,31,33)(H,34,35)