About [6-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] bicyclo[2.2.1]heptane-2-sulfonate
[6-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] bicyclo[2.2.1]heptane-2-sulfonate (PubChem CID 163855396) has the molecular formula C24H27NO7S2
and a molecular weight of 505.61 g/mol. Its IUPAC name is [6-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] bicyclo[2.2.1]heptane-2-sulfonate.
Molecular Properties
| Compound Name | [6-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] bicyclo[2.2.1]heptane-2-sulfonate |
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| PubChem CID | 163855396 |
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| Molecular Formula | C24H27NO7S2 |
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| Molecular Weight | 505.61 g/mol |
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| Exact Mass | 505.12 |
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| IUPAC Name | [6-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] bicyclo[2.2.1]heptane-2-sulfonate |
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| SMILES | COCCOCCSc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C1CC3CCC1C3)C2=O |
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| InChI | InChI=1S/C24H27NO7S2/c1-30-9-10-31-11-12-33-20-8-7-19-22-17(20)3-2-4-18(22)23(26)25(24(19)27)32-34(28,29)21-14-15-5-6-16(21)13-15/h2-4,7-8,15-16,21H,5-6,9-14H2,1H3 |
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| InChIKey | QSTNUEPHNYCOPA-UHFFFAOYSA-N |
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| XLogP | 3.64 |
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| TPSA | 99.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.61 |
| LogP ≤ 5 | 3.64 |
| 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': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] bicyclo[2.2.1]heptane-2-sulfonate?
The IUPAC name of [6-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] bicyclo[2.2.1]heptane-2-sulfonate (CID 163855396) is [6-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] bicyclo[2.2.1]heptane-2-sulfonate.
What is the SMILES notation for [6-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] bicyclo[2.2.1]heptane-2-sulfonate?
The canonical SMILES for [6-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] bicyclo[2.2.1]heptane-2-sulfonate is COCCOCCSc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C1CC3CCC1C3)C2=O.
What is the InChIKey of [6-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] bicyclo[2.2.1]heptane-2-sulfonate?
The InChIKey is QSTNUEPHNYCOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO7S2/c1-30-9-10-31-11-12-33-20-8-7-19-22-17(20)3-2-4-18(22)23(26)25(24(19)27)32-34(28,29)21-14-15-5-6-16(21)13-15/h2-4,7-8,15-16,21H,5-6,9-14H2,1H3.
What are the key properties of [6-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] bicyclo[2.2.1]heptane-2-sulfonate?
[6-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] bicyclo[2.2.1]heptane-2-sulfonate has a molecular weight of 505.61 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] bicyclo[2.2.1]heptane-2-sulfonate is sourced from PubChem (CID 163855396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).