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

C42H57N3O5S — CID 10153585

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

6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid (PubChem CID 10153585) has the molecular formula C42H57N3O5S and a molecular weight of 716.00 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid
• PubChem CID: 10153585
• Molecular Formula: C42H57N3O5S
• Molecular Weight: 716.00 g/mol
• Exact Mass: 715.40
• IUPAC Name: 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCc1cccc(OC(C)C)c1-c1c(C(=O)O)c(C)nc(CSc2nc3ccccc3[nH]2)c1C(=O)OCC
• 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)
• InChIKey: OJLZBSJTFHYSIK-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.00
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid?

The IUPAC name of 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid (CID 10153585) is 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid?

The canonical SMILES for 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid is CCCCCCCCCCCCCCCc1cccc(OC(C)C)c1-c1c(C(=O)O)c(C)nc(CSc2nc3ccccc3[nH]2)c1C(=O)OCC.

What is the InChIKey of 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid?

The InChIKey is OJLZBSJTFHYSIK-UHFFFAOYSA-N. The full InChI is 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).

What are the key properties of 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid?

6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid has a molecular weight of 716.00 g/mol, XLogP of 11.52, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 10153585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).