2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane

C28H33N7O4SSi — CID 67110370

IUPAC2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)n(COCC[Si](C)(C)C)c3cc2Cc2nn[nH]n2)cc1
InChIInChI=1S/C28H33N7O4SSi/c1-5-40(36,37)22-11-9-21(10-12-22)39-26-18-24-25(16-20(26)17-27-31-33-34-32-27)35(19-38-14-15-41(2,3)4)28(30-24)23-8-6-7-13-29-23/h6-13,16,18H,5,14-15,17,19H2,1-4H3,(H,31,32,33,34)
InChIKeyUVGDPMUEBROSEL-UHFFFAOYSA-N
MW591.77 g/mol
LogP5.10
Rot. Bonds12

About 2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 67110370) has the molecular formula C28H33N7O4SSi and a molecular weight of 591.77 g/mol. Its IUPAC name is 2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID67110370
Molecular FormulaC28H33N7O4SSi
Molecular Weight591.77 g/mol
Exact Mass591.21
IUPAC Name2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)n(COCC[Si](C)(C)C)c3cc2Cc2nn[nH]n2)cc1
InChIInChI=1S/C28H33N7O4SSi/c1-5-40(36,37)22-11-9-21(10-12-22)39-26-18-24-25(16-20(26)17-27-31-33-34-32-27)35(19-38-14-15-41(2,3)4)28(30-24)23-8-6-7-13-29-23/h6-13,16,18H,5,14-15,17,19H2,1-4H3,(H,31,32,33,34)
InChIKeyUVGDPMUEBROSEL-UHFFFAOYSA-N
XLogP5.10
TPSA137.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide
CID 67110964
[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
2-[[6-bromo-5-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 57433530
[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanol
CID 67111973
[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol
CID 57433571
2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 57433533
[6-[[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanol
CID 67110570
4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde
CID 150341510
methyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 87272387
6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde
CID 87272290
5-(4-ethylsulfonylphenoxy)-6-(pyrazol-1-ylmethyl)-2-pyridin-2-yl-1H-benzimidazole
CID 57433583

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane (CID 67110370) is 2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane is CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)n(COCC[Si](C)(C)C)c3cc2Cc2nn[nH]n2)cc1.
What is the InChIKey of 2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is UVGDPMUEBROSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4SSi/c1-5-40(36,37)22-11-9-21(10-12-22)39-26-18-24-25(16-20(26)17-27-31-33-34-32-27)35(19-38-14-15-41(2,3)4)28(30-24)23-8-6-7-13-29-23/h6-13,16,18H,5,14-15,17,19H2,1-4H3,(H,31,32,33,34).
What are the key properties of 2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 591.77 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 67110370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).