5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine

C17H11BrN2O3S — CID 59812057

IUPAC5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
SMILESBrc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1
InChIInChI=1S/C17H11BrN2O3S/c18-13-8-15-16(12-6-7-21-11-12)10-20(17(15)19-9-13)22-23-24-14-4-2-1-3-5-14/h1-11H
InChIKeyORJFLAUEUJAATJ-UHFFFAOYSA-N
MW403.26 g/mol
LogP5.13
Rot. Bonds5

About 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine

5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (PubChem CID 59812057) has the molecular formula C17H11BrN2O3S and a molecular weight of 403.26 g/mol. Its IUPAC name is 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
PubChem CID59812057
Molecular FormulaC17H11BrN2O3S
Molecular Weight403.26 g/mol
Exact Mass401.97
IUPAC Name5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
SMILESBrc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1
InChIInChI=1S/C17H11BrN2O3S/c18-13-8-15-16(12-6-7-21-11-12)10-20(17(15)19-9-13)22-23-24-14-4-2-1-3-5-14/h1-11H
InChIKeyORJFLAUEUJAATJ-UHFFFAOYSA-N
XLogP5.13
TPSA49.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.26
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (CID 59812057) is 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is Brc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.
What is the InChIKey of 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The InChIKey is ORJFLAUEUJAATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O3S/c18-13-8-15-16(12-6-7-21-11-12)10-20(17(15)19-9-13)22-23-24-14-4-2-1-3-5-14/h1-11H.
What are the key properties of 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine has a molecular weight of 403.26 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59812057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).