4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde

C26H29N3O5SSi — CID 150341510

IUPAC4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde
SMILESC[Si](C)(C)CCOCn1c(-c2ccccn2)nc2c(Oc3ccc(S(C)(=O)=O)cc3)c(C=O)ccc21
InChIInChI=1S/C26H29N3O5SSi/c1-35(31,32)21-11-9-20(10-12-21)34-25-19(17-30)8-13-23-24(25)28-26(22-7-5-6-14-27-22)29(23)18-33-15-16-36(2,3)4/h5-14,17H,15-16,18H2,1-4H3
InChIKeyGRUMPTOASCRAFX-UHFFFAOYSA-N
MW523.69 g/mol
LogP5.42
Rot. Bonds10

About 4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde

4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde (PubChem CID 150341510) has the molecular formula C26H29N3O5SSi and a molecular weight of 523.69 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde
PubChem CID150341510
Molecular FormulaC26H29N3O5SSi
Molecular Weight523.69 g/mol
Exact Mass523.16
IUPAC Name4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde
SMILESC[Si](C)(C)CCOCn1c(-c2ccccn2)nc2c(Oc3ccc(S(C)(=O)=O)cc3)c(C=O)ccc21
InChIInChI=1S/C26H29N3O5SSi/c1-35(31,32)21-11-9-20(10-12-21)34-25-19(17-30)8-13-23-24(25)28-26(22-7-5-6-14-27-22)29(23)18-33-15-16-36(2,3)4/h5-14,17H,15-16,18H2,1-4H3
InChIKeyGRUMPTOASCRAFX-UHFFFAOYSA-N
XLogP5.42
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.69
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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
[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanol
CID 67111973
6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde
CID 87272290
N-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide
CID 67110964
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-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(4-fluorophenyl)methanol
CID 57433569
[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]-(2-fluorophenyl)methanol
CID 57433571
[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol
CID 67110491
[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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde?
The IUPAC name of 4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde (CID 150341510) is 4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde.
What is the SMILES notation for 4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde?
The canonical SMILES for 4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde is C[Si](C)(C)CCOCn1c(-c2ccccn2)nc2c(Oc3ccc(S(C)(=O)=O)cc3)c(C=O)ccc21.
What is the InChIKey of 4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde?
The InChIKey is GRUMPTOASCRAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5SSi/c1-35(31,32)21-11-9-20(10-12-21)34-25-19(17-30)8-13-23-24(25)28-26(22-7-5-6-14-27-22)29(23)18-33-15-16-36(2,3)4/h5-14,17H,15-16,18H2,1-4H3.
What are the key properties of 4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde?
4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde has a molecular weight of 523.69 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde is sourced from PubChem (CID 150341510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).