About 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine
5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59812170) has the molecular formula C24H18N4O3S
and a molecular weight of 442.50 g/mol. Its IUPAC name is 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine.
Molecular Properties
| Compound Name | 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine |
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| PubChem CID | 59812170 |
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| Molecular Formula | C24H18N4O3S |
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| Molecular Weight | 442.50 g/mol |
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| Exact Mass | 442.11 |
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| IUPAC Name | 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine |
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| SMILES | c1ccc(SOOn2cc(-c3cn[nH]c3)c3cc(-c4ccc5c(c4)CCO5)cnc32)cc1 |
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| InChI | InChI=1S/C24H18N4O3S/c1-2-4-20(5-3-1)32-31-30-28-15-22(19-13-26-27-14-19)21-11-18(12-25-24(21)28)16-6-7-23-17(10-16)8-9-29-23/h1-7,10-15H,8-9H2,(H,26,27) |
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| InChIKey | IMVPTLYZLILICU-UHFFFAOYSA-N |
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| XLogP | 5.10 |
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| TPSA | 74.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 442.50 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 59812170) is 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine is c1ccc(SOOn2cc(-c3cn[nH]c3)c3cc(-c4ccc5c(c4)CCO5)cnc32)cc1.
What is the InChIKey of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is IMVPTLYZLILICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c1-2-4-20(5-3-1)32-31-30-28-15-22(19-13-26-27-14-19)21-11-18(12-25-24(21)28)16-6-7-23-17(10-16)8-9-29-23/h1-7,10-15H,8-9H2,(H,26,27).
What are the key properties of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine?
5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 442.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59812170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).