5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate

C42H57N3O5S — CID 10218997

IUPAC5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OCC)c1-c1c(C(=O)OCC)c(C)nc(CSc2nc3ccccc3[nH]2)c1C(=O)OC
InChIInChI=1S/C42H57N3O5S/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-24-31-25-23-28-35(49-7-2)37(31)39-36(41(47)50-8-3)30(4)43-34(38(39)40(46)48-5)29-51-42-44-32-26-21-22-27-33(32)45-42/h21-23,25-28H,6-20,24,29H2,1-5H3,(H,44,45)
InChIKeyJWJKXJGJTQGVRN-UHFFFAOYSA-N
MW716.00 g/mol
LogP11.22
Rot. Bonds23

About 5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate (PubChem CID 10218997) has the molecular formula C42H57N3O5S and a molecular weight of 716.00 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate
PubChem CID10218997
Molecular FormulaC42H57N3O5S
Molecular Weight716.00 g/mol
Exact Mass715.40
IUPAC Name5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OCC)c1-c1c(C(=O)OCC)c(C)nc(CSc2nc3ccccc3[nH]2)c1C(=O)OC
InChIInChI=1S/C42H57N3O5S/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-24-31-25-23-28-35(49-7-2)37(31)39-36(41(47)50-8-3)30(4)43-34(38(39)40(46)48-5)29-51-42-44-32-26-21-22-27-33(32)45-42/h21-23,25-28H,6-20,24,29H2,1-5H3,(H,44,45)
InChIKeyJWJKXJGJTQGVRN-UHFFFAOYSA-N
XLogP11.22
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.00
LogP ≤ 511.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
CID 10175721
6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid
CID 10153585
dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
CID 10197278
dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10289575
dimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
CID 10218488
dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10032785
6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid
CID 11765094
3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10462763
5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11765499
dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10033167
2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752044
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate (CID 10218997) is 5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate is CCCCCCCCCCCCCCCc1cccc(OCC)c1-c1c(C(=O)OCC)c(C)nc(CSc2nc3ccccc3[nH]2)c1C(=O)OC.
What is the InChIKey of 5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate?
The InChIKey is JWJKXJGJTQGVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N3O5S/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-24-31-25-23-28-35(49-7-2)37(31)39-36(41(47)50-8-3)30(4)43-34(38(39)40(46)48-5)29-51-42-44-32-26-21-22-27-33(32)45-42/h21-23,25-28H,6-20,24,29H2,1-5H3,(H,44,45).
What are the key properties of 5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate has a molecular weight of 716.00 g/mol, XLogP of 11.22, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 10218997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).