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

C20H16N2O5S — CID 58338396

IUPACethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1
InChIInChI=1S/C20H16N2O5S/c1-2-25-20(23)15-10-17-18(14-8-9-24-13-14)12-22(19(17)21-11-15)26-27-28-16-6-4-3-5-7-16/h3-13H,2H2,1H3
InChIKeyAXMQRDJJLNGEQO-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.54
Rot. Bonds7

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

ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 58338396) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID58338396
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Nameethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1
InChIInChI=1S/C20H16N2O5S/c1-2-25-20(23)15-10-17-18(14-8-9-24-13-14)12-22(19(17)21-11-15)26-27-28-16-6-4-3-5-7-16/h3-13H,2H2,1H3
InChIKeyAXMQRDJJLNGEQO-UHFFFAOYSA-N
XLogP4.54
TPSA75.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate (CID 58338396) is ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.
What is the InChIKey of ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is AXMQRDJJLNGEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-2-25-20(23)15-10-17-18(14-8-9-24-13-14)12-22(19(17)21-11-15)26-27-28-16-6-4-3-5-7-16/h3-13H,2H2,1H3.
What are the key properties of ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 58338396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).