About methyl 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate
methyl 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate (PubChem CID 57433629) has the molecular formula C26H31N5O6SSi
and a molecular weight of 569.72 g/mol. Its IUPAC name is methyl 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate.
Molecular Properties
| Compound Name | methyl 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate |
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| PubChem CID | 57433629 |
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| Molecular Formula | C26H31N5O6SSi |
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| Molecular Weight | 569.72 g/mol |
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| Exact Mass | 569.18 |
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| IUPAC Name | methyl 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate |
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| SMILES | CCS(=O)(=O)c1ccc(Oc2cc(C(=O)OC)c3c(c2)nc(-c2cnccn2)n3COCC[Si](C)(C)C)cn1 |
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| InChI | InChI=1S/C26H31N5O6SSi/c1-6-38(33,34)23-8-7-18(15-29-23)37-19-13-20(26(32)35-2)24-21(14-19)30-25(22-16-27-9-10-28-22)31(24)17-36-11-12-39(3,4)5/h7-10,13-16H,6,11-12,17H2,1-5H3 |
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| InChIKey | DRDPUFAIAAVXMO-UHFFFAOYSA-N |
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| XLogP | 4.57 |
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| TPSA | 135.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.72 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate?
The IUPAC name of methyl 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate (CID 57433629) is methyl 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate?
The canonical SMILES for methyl 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate is CCS(=O)(=O)c1ccc(Oc2cc(C(=O)OC)c3c(c2)nc(-c2cnccn2)n3COCC[Si](C)(C)C)cn1.
What is the InChIKey of methyl 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate?
The InChIKey is DRDPUFAIAAVXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O6SSi/c1-6-38(33,34)23-8-7-18(15-29-23)37-19-13-20(26(32)35-2)24-21(14-19)30-25(22-16-27-9-10-28-22)31(24)17-36-11-12-39(3,4)5/h7-10,13-16H,6,11-12,17H2,1-5H3.
What are the key properties of methyl 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate?
methyl 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate has a molecular weight of 569.72 g/mol, XLogP of 4.57, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate is sourced from PubChem (CID 57433629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).