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

C18H11N3O3S — CID 59812065

IUPAC3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1
InChIInChI=1S/C18H11N3O3S/c19-9-13-8-16-17(14-6-7-22-12-14)11-21(18(16)20-10-13)23-24-25-15-4-2-1-3-5-15/h1-8,10-12H
InChIKeyQNOMLCVEXDCZBS-UHFFFAOYSA-N
MW349.37 g/mol
LogP4.24
Rot. Bonds5

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

3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 59812065) has the molecular formula C18H11N3O3S and a molecular weight of 349.37 g/mol. Its IUPAC name is 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID59812065
Molecular FormulaC18H11N3O3S
Molecular Weight349.37 g/mol
Exact Mass349.05
IUPAC Name3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1
InChIInChI=1S/C18H11N3O3S/c19-9-13-8-16-17(14-6-7-22-12-14)11-21(18(16)20-10-13)23-24-25-15-4-2-1-3-5-15/h1-8,10-12H
InChIKeyQNOMLCVEXDCZBS-UHFFFAOYSA-N
XLogP4.24
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 54.24
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-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile (CID 59812065) is 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile is N#Cc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.
What is the InChIKey of 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is QNOMLCVEXDCZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O3S/c19-9-13-8-16-17(14-6-7-22-12-14)11-21(18(16)20-10-13)23-24-25-15-4-2-1-3-5-15/h1-8,10-12H.
What are the key properties of 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile?
3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 349.37 g/mol, XLogP of 4.24, 5 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-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 59812065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).