2-(furan-2-yl)-5-methylperoxysulfanyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine

C18H15N3O3S — CID 20770552

IUPAC2-(furan-2-yl)-5-methylperoxysulfanyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine
SMILESCOOSc1cnc2c(c1)cc(-c1ccco1)n2Cc1ccccn1
InChIInChI=1S/C18H15N3O3S/c1-22-24-25-15-9-13-10-16(17-6-4-8-23-17)21(18(13)20-11-15)12-14-5-2-3-7-19-14/h2-11H,12H2,1H3
InChIKeyKJRQMELFPFEHBC-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.32
Rot. Bonds6

About 2-(furan-2-yl)-5-methylperoxysulfanyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine

2-(furan-2-yl)-5-methylperoxysulfanyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine (PubChem CID 20770552) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-methylperoxysulfanyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-(furan-2-yl)-5-methylperoxysulfanyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine
PubChem CID20770552
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name2-(furan-2-yl)-5-methylperoxysulfanyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine
SMILESCOOSc1cnc2c(c1)cc(-c1ccco1)n2Cc1ccccn1
InChIInChI=1S/C18H15N3O3S/c1-22-24-25-15-9-13-10-16(17-6-4-8-23-17)21(18(13)20-11-15)12-14-5-2-3-7-19-14/h2-11H,12H2,1H3
InChIKeyKJRQMELFPFEHBC-UHFFFAOYSA-N
XLogP4.32
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.32
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 2-(furan-2-yl)-5-methylperoxysulfanyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-(furan-2-yl)-5-methylperoxysulfanyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine (CID 20770552) is 2-(furan-2-yl)-5-methylperoxysulfanyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-(furan-2-yl)-5-methylperoxysulfanyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-(furan-2-yl)-5-methylperoxysulfanyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine is COOSc1cnc2c(c1)cc(-c1ccco1)n2Cc1ccccn1.
What is the InChIKey of 2-(furan-2-yl)-5-methylperoxysulfanyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine?
The InChIKey is KJRQMELFPFEHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-22-24-25-15-9-13-10-16(17-6-4-8-23-17)21(18(13)20-11-15)12-14-5-2-3-7-19-14/h2-11H,12H2,1H3.
What are the key properties of 2-(furan-2-yl)-5-methylperoxysulfanyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine?
2-(furan-2-yl)-5-methylperoxysulfanyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine has a molecular weight of 353.40 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-methylperoxysulfanyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 20770552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).