About 6-[2-(methylsulfonylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
6-[2-(methylsulfonylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (PubChem CID 90257695) has the molecular formula C28H42N2O6SSi2
and a molecular weight of 590.89 g/mol. Its IUPAC name is 6-[2-(methylsulfonylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.
Molecular Properties
| Compound Name | 6-[2-(methylsulfonylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one |
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| PubChem CID | 90257695 |
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| Molecular Formula | C28H42N2O6SSi2 |
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| Molecular Weight | 590.89 g/mol |
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| Exact Mass | 590.23 |
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| IUPAC Name | 6-[2-(methylsulfonylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one |
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| SMILES | C[Si](C)(C)CCOCOc1cc(-c2ccccc2CS(C)(=O)=O)cc2c(=O)n(COCC[Si](C)(C)C)cnc12 |
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| InChI | InChI=1S/C28H42N2O6SSi2/c1-37(32,33)18-22-10-8-9-11-24(22)23-16-25-27(26(17-23)36-21-35-13-15-39(5,6)7)29-19-30(28(25)31)20-34-12-14-38(2,3)4/h8-11,16-17,19H,12-15,18,20-21H2,1-7H3 |
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| InChIKey | TXIQADDSEMQYJT-UHFFFAOYSA-N |
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| XLogP | 5.61 |
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| TPSA | 96.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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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 | 590.89 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[2-(methylsulfonylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The IUPAC name of 6-[2-(methylsulfonylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (CID 90257695) is 6-[2-(methylsulfonylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.
What is the SMILES notation for 6-[2-(methylsulfonylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The canonical SMILES for 6-[2-(methylsulfonylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is C[Si](C)(C)CCOCOc1cc(-c2ccccc2CS(C)(=O)=O)cc2c(=O)n(COCC[Si](C)(C)C)cnc12.
What is the InChIKey of 6-[2-(methylsulfonylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The InChIKey is TXIQADDSEMQYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O6SSi2/c1-37(32,33)18-22-10-8-9-11-24(22)23-16-25-27(26(17-23)36-21-35-13-15-39(5,6)7)29-19-30(28(25)31)20-34-12-14-38(2,3)4/h8-11,16-17,19H,12-15,18,20-21H2,1-7H3.
What are the key properties of 6-[2-(methylsulfonylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
6-[2-(methylsulfonylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one has a molecular weight of 590.89 g/mol, XLogP of 5.61, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methylsulfonylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is sourced from PubChem (CID 90257695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).