5-bromanyl-2-[2-(phenylmethylsulfanyl)propanoylamino]benzoic acid

Systemtic Name: 5-bromanyl-2-[2-(phenylmethylsulfanyl)propanoylamino]benzoic acid Openeye Name: 2-(2-benzylsulfanylpropanoylamino)-5-bromo-benzoic acid CAS Name: 5-bromo-2-[[1-oxo-2-(phenylmethylthio)propyl]amino]benzoic acid IUPAC Name: 2-(2-benzylsulfanylpropanoylamino)-5-bromobenzoic acid Traditional Name: 2-[2-(benzylthio)propanoylamino]-5-bromo-benzoic acid Formula: C17H16BrNO3S MolecularWeight: 394.28284

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C=C(C=C1)Br)C(=O)O)SCC2=CC=CC=C2

Isomeric SMILES

CC(C(=O)NC1=C(C=C(C=C1)Br)C(=O)O)SCC2=CC=CC=C2

InChI

InChI=1S/C17H16BrNO3S/c1-11(23-10-12-5-3-2-4-6-12)16(20)19-15-8-7-13(18)9-14(15)17(21)22/h2-9,11H,10H2,1H3,(H,19,20)(H,21,22)