2-[4-[2,6-bis(2-pyridin-2-ylethynyl)pyridin-4-yl]sulfanyl-2-methyl-phenoxy]ethanoic acid

Systemtic Name: 2-[4-[2,6-bis(2-pyridin-2-ylethynyl)pyridin-4-yl]sulfanyl-2-methyl-phenoxy]ethanoic acid Openeye Name: 2-[4-[[2,6-bis[2-(2-pyridyl)ethynyl]-4-pyridyl]sulfanyl]-2-methyl-phenoxy]acetic acid CAS Name: 2-[4-[[2,6-bis[2-(2-pyridinyl)ethynyl]-4-pyridinyl]thio]-2-methylphenoxy]acetic acid IUPAC Name: 2-[4-[2,6-bis(2-pyridin-2-ylethynyl)pyridin-4-yl]sulfanyl-2-methylphenoxy]acetic acid Traditional Name: 2-[4-[[2,6-bis[2-(2-pyridyl)ethynyl]-4-pyridyl]thio]-2-methyl-phenoxy]acetic acid Formula: C28H19N3O3S MolecularWeight: 477.53376

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SC2=CC(=NC(=C2)C#CC3=CC=CC=N3)C#CC4=CC=CC=N4)OCC(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)SC2=CC(=NC(=C2)C#CC3=CC=CC=N3)C#CC4=CC=CC=N4)OCC(=O)O

InChI

InChI=1S/C28H19N3O3S/c1-20-16-25(12-13-27(20)34-19-28(32)33)35-26-17-23(10-8-21-6-2-4-14-29-21)31-24(18-26)11-9-22-7-3-5-15-30-22/h2-7,12-18H,19H2,1H3,(H,32,33)