About 6-[2-(methylsulfanylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
6-[2-(methylsulfanylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (PubChem CID 90257648) has the molecular formula C28H42N2O4SSi2
and a molecular weight of 558.89 g/mol. Its IUPAC name is 6-[2-(methylsulfanylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.
Molecular Properties
| Compound Name | 6-[2-(methylsulfanylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one |
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| PubChem CID | 90257648 |
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| Molecular Formula | C28H42N2O4SSi2 |
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| Molecular Weight | 558.89 g/mol |
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| Exact Mass | 558.24 |
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| IUPAC Name | 6-[2-(methylsulfanylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one |
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| SMILES | CSCc1ccccc1-c1cc(OCOCC[Si](C)(C)C)c2ncn(COCC[Si](C)(C)C)c(=O)c2c1 |
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| InChI | InChI=1S/C28H42N2O4SSi2/c1-35-18-22-10-8-9-11-24(22)23-16-25-27(26(17-23)34-21-33-13-15-37(5,6)7)29-19-30(28(25)31)20-32-12-14-36(2,3)4/h8-11,16-17,19H,12-15,18,20-21H2,1-7H3 |
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| InChIKey | UHHYMIDIDREZAF-UHFFFAOYSA-N |
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| XLogP | 6.93 |
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| TPSA | 62.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.89 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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-(methylsulfanylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The IUPAC name of 6-[2-(methylsulfanylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (CID 90257648) is 6-[2-(methylsulfanylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.
What is the SMILES notation for 6-[2-(methylsulfanylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The canonical SMILES for 6-[2-(methylsulfanylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is CSCc1ccccc1-c1cc(OCOCC[Si](C)(C)C)c2ncn(COCC[Si](C)(C)C)c(=O)c2c1.
What is the InChIKey of 6-[2-(methylsulfanylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The InChIKey is UHHYMIDIDREZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O4SSi2/c1-35-18-22-10-8-9-11-24(22)23-16-25-27(26(17-23)34-21-33-13-15-37(5,6)7)29-19-30(28(25)31)20-32-12-14-36(2,3)4/h8-11,16-17,19H,12-15,18,20-21H2,1-7H3.
What are the key properties of 6-[2-(methylsulfanylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
6-[2-(methylsulfanylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one has a molecular weight of 558.89 g/mol, XLogP of 6.93, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methylsulfanylmethyl)phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is sourced from PubChem (CID 90257648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).