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

Systemtic Name: 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxy-phenyl)pyridine-3-carboxylic acid Openeye Name: 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-4-(2-isopropoxy-6-pentadecyl-phenyl)-2-methyl-pyridine-3-carboxylic acid CAS Name: 6-[(1H-benzimidazol-2-ylthio)methyl]-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-3-pyridinecarboxylic acid IUPAC Name: 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid Traditional Name: 6-[(1H-benzimidazol-2-ylthio)methyl]-5-carbethoxy-4-(2-isopropoxy-6-pentadecyl-phenyl)-2-methyl-nicotinic acid Formula: C42H57N3O5S MolecularWeight: 715.98408

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C42H57N3O5S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-23-31-24-22-27-35(50-29(3)4)37(31)39-36(40(46)47)30(5)43-34(38(39)41(48)49-7-2)28-51-42-44-32-25-20-21-26-33(32)45-42/h20-22,24-27,29H,6-19,23,28H2,1-5H3,(H,44,45)(H,46,47)