6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde

C26H30N4O5SSi — CID 87272290

IUPAC6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde
SMILESCCS(=O)(=O)c1ccc(Oc2cc(C=O)c3nc(-c4ccccn4)n(COCC[Si](C)(C)C)c3c2)cn1
InChIInChI=1S/C26H30N4O5SSi/c1-5-36(32,33)24-10-9-20(16-28-24)35-21-14-19(17-31)25-23(15-21)30(18-34-12-13-37(2,3)4)26(29-25)22-8-6-7-11-27-22/h6-11,14-17H,5,12-13,18H2,1-4H3
InChIKeyHOYQCVVCXIPWRA-UHFFFAOYSA-N
MW538.70 g/mol
LogP5.20
Rot. Bonds11

About 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde

6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde (PubChem CID 87272290) has the molecular formula C26H30N4O5SSi and a molecular weight of 538.70 g/mol. Its IUPAC name is 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde.

Molecular Properties

Compound Name6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde
PubChem CID87272290
Molecular FormulaC26H30N4O5SSi
Molecular Weight538.70 g/mol
Exact Mass538.17
IUPAC Name6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde
SMILESCCS(=O)(=O)c1ccc(Oc2cc(C=O)c3nc(-c4ccccn4)n(COCC[Si](C)(C)C)c3c2)cn1
InChIInChI=1S/C26H30N4O5SSi/c1-5-36(32,33)24-10-9-20(16-28-24)35-21-14-19(17-31)25-23(15-21)30(18-34-12-13-37(2,3)4)26(29-25)22-8-6-7-11-27-22/h6-11,14-17H,5,12-13,18H2,1-4H3
InChIKeyHOYQCVVCXIPWRA-UHFFFAOYSA-N
XLogP5.20
TPSA113.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol
CID 67110491
4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde
CID 150341510
methyl 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate
CID 57433629
N-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide
CID 67110964
2-[[6-bromo-5-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 57433530
2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 57433533
2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 67110370
methyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 87272387
[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(4-fluorophenyl)methanol
CID 57433568
[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(4-fluorophenyl)methanol
CID 57433569
[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol
CID 57433571
[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanol
CID 67111973

Frequently Asked Questions

What is the IUPAC name of 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde?
The IUPAC name of 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde (CID 87272290) is 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde.
What is the SMILES notation for 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde?
The canonical SMILES for 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde is CCS(=O)(=O)c1ccc(Oc2cc(C=O)c3nc(-c4ccccn4)n(COCC[Si](C)(C)C)c3c2)cn1.
What is the InChIKey of 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde?
The InChIKey is HOYQCVVCXIPWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5SSi/c1-5-36(32,33)24-10-9-20(16-28-24)35-21-14-19(17-31)25-23(15-21)30(18-34-12-13-37(2,3)4)26(29-25)22-8-6-7-11-27-22/h6-11,14-17H,5,12-13,18H2,1-4H3.
What are the key properties of 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde?
6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde has a molecular weight of 538.70 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde is sourced from PubChem (CID 87272290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).