2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecyl-phenyl)-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid

Systemtic Name: 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecyl-phenyl)-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid Openeye Name: 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecyl-phenyl)-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid CAS Name: 2-[(1H-benzimidazol-2-ylthio)methyl]-4-(2-ethoxy-6-pentadecylphenyl)-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid IUPAC Name: 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid Traditional Name: 2-[(1H-benzimidazol-2-ylthio)methyl]-5-carbomethoxy-4-(2-ethoxy-6-pentadecyl-phenyl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid Formula: C40H55N3O5S MolecularWeight: 689.9468

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C40H55N3O5S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22-29-23-21-26-33(48-6-2)35(29)37-34(39(46)47-4)28(3)41-32(36(37)38(44)45)27-49-40-42-30-24-19-20-25-31(30)43-40/h19-21,23-26,37,41H,5-18,22,27H2,1-4H3,(H,42,43)(H,44,45)