6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-4-(2-methoxy-6-pentadecyl-phenyl)-2-methyl-pyridine-3-carboxylic acid

Systemtic Name: 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-4-(2-methoxy-6-pentadecyl-phenyl)-2-methyl-pyridine-3-carboxylic acid Openeye Name: 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-4-(2-methoxy-6-pentadecyl-phenyl)-2-methyl-pyridine-3-carboxylic acid CAS Name: 6-[(1H-benzimidazol-2-ylthio)methyl]-5-ethoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-3-pyridinecarboxylic acid IUPAC Name: 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methylpyridine-3-carboxylic acid Traditional Name: 6-[(1H-benzimidazol-2-ylthio)methyl]-5-carbethoxy-4-(2-methoxy-6-pentadecyl-phenyl)-2-methyl-nicotinic acid Formula: C40H53N3O5S MolecularWeight: 687.93092

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC1=C(C(=CC=C1)OC)C2=C(C(=NC(=C2C(=O)OCC)CSC3=NC4=CC=CC=C4N3)C)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCC1=C(C(=CC=C1)OC)C2=C(C(=NC(=C2C(=O)OCC)CSC3=NC4=CC=CC=C4N3)C)C(=O)O

InChI

InChI=1S/C40H53N3O5S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22-29-23-21-26-33(47-4)35(29)37-34(38(44)45)28(3)41-32(36(37)39(46)48-6-2)27-49-40-42-30-24-19-20-25-31(30)43-40/h19-21,23-26H,5-18,22,27H2,1-4H3,(H,42,43)(H,44,45)