3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine

C21H14N2O3S2 — CID 59812024

IUPAC3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine
SMILESc1ccc(SOOn2cc(-c3ccoc3)c3cc(-c4cccs4)cnc32)cc1
InChIInChI=1S/C21H14N2O3S2/c1-2-5-17(6-3-1)28-26-25-23-13-19(15-8-9-24-14-15)18-11-16(12-22-21(18)23)20-7-4-10-27-20/h1-14H
InChIKeyBBVWEUXNJCVEJC-UHFFFAOYSA-N
MW406.49 g/mol
LogP6.09
Rot. Bonds6

About 3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine

3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine (PubChem CID 59812024) has the molecular formula C21H14N2O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine
PubChem CID59812024
Molecular FormulaC21H14N2O3S2
Molecular Weight406.49 g/mol
Exact Mass406.04
IUPAC Name3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine
SMILESc1ccc(SOOn2cc(-c3ccoc3)c3cc(-c4cccs4)cnc32)cc1
InChIInChI=1S/C21H14N2O3S2/c1-2-5-17(6-3-1)28-26-25-23-13-19(15-8-9-24-14-15)18-11-16(12-22-21(18)23)20-7-4-10-27-20/h1-14H
InChIKeyBBVWEUXNJCVEJC-UHFFFAOYSA-N
XLogP6.09
TPSA49.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine (CID 59812024) is 3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine is c1ccc(SOOn2cc(-c3ccoc3)c3cc(-c4cccs4)cnc32)cc1.
What is the InChIKey of 3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine?
The InChIKey is BBVWEUXNJCVEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3S2/c1-2-5-17(6-3-1)28-26-25-23-13-19(15-8-9-24-14-15)18-11-16(12-22-21(18)23)20-7-4-10-27-20/h1-14H.
What are the key properties of 3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine?
3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine has a molecular weight of 406.49 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59812024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).