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

C40H34BIN4O12S2 — CID 158555346

IUPACethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;furan-3-ylboronic acid
SMILESCCOC(=O)c1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.CCOC(=O)c1cnc2c(c1)c(I)cn2OOSc1ccccc1.OB(O)c1ccoc1
InChIInChI=1S/C20H16N2O5S.C16H13IN2O4S.C4H5BO3/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;1-2-21-16(20)11-8-13-14(17)10-19(15(13)18-9-11)22-23-24-12-6-4-3-5-7-12;6-5(7)4-1-2-8-3-4/h3-13H,2H2,1H3;3-10H,2H2,1H3;1-3,6-7H
InChIKeyHQFKBHJVLJHLAQ-UHFFFAOYSA-N
MW964.58 g/mol
LogP7.39
Rot. Bonds14

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

ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;furan-3-ylboronic acid (PubChem CID 158555346) has the molecular formula C40H34BIN4O12S2 and a molecular weight of 964.58 g/mol. Its IUPAC name is ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;furan-3-ylboronic acid.

Molecular Properties

Compound Nameethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;furan-3-ylboronic acid
PubChem CID158555346
Molecular FormulaC40H34BIN4O12S2
Molecular Weight964.58 g/mol
Exact Mass964.08
IUPAC Nameethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;furan-3-ylboronic acid
SMILESCCOC(=O)c1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.CCOC(=O)c1cnc2c(c1)c(I)cn2OOSc1ccccc1.OB(O)c1ccoc1
InChIInChI=1S/C20H16N2O5S.C16H13IN2O4S.C4H5BO3/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;1-2-21-16(20)11-8-13-14(17)10-19(15(13)18-9-11)22-23-24-12-6-4-3-5-7-12;6-5(7)4-1-2-8-3-4/h3-13H,2H2,1H3;3-10H,2H2,1H3;1-3,6-7H
InChIKeyHQFKBHJVLJHLAQ-UHFFFAOYSA-N
XLogP7.39
TPSA191.90 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.58
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;furan-3-ylboronic acid with MolForge

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Launch Full Analysis

Related Compounds

1h-Pyrrolo[2,3-b]pyridine-5-carboxylic acid,3-(3-furanyl)-1-(phenylsulfonyl)-,ethyl ester
CID 11372856
[3-[3-(Furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane
CID 57830156
Ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate
CID 58338396
Ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboximidate
CID 59812070
Ethanol;ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboximidate;3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile;methane;dihydrochloride
CID 158013697
sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide
CID 158053674
Dichloropalladium;3-(furan-3-yl)-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile;oxolan-3-ylboronic acid;bis(triphenylphosphane)
CID 158359007
Ethanol;ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboximidate;3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile;iodomethane
CID 158377200
5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-bromo-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;methane
CID 158402446
5-Bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;[3-[3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane;methane;[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid
CID 158702537
CID 158743167
CID 158743167
CID 159018806
CID 159018806

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;furan-3-ylboronic acid?
The IUPAC name of ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;furan-3-ylboronic acid (CID 158555346) is ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;furan-3-ylboronic acid.
What is the SMILES notation for ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;furan-3-ylboronic acid?
The canonical SMILES for ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;furan-3-ylboronic acid is CCOC(=O)c1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.CCOC(=O)c1cnc2c(c1)c(I)cn2OOSc1ccccc1.OB(O)c1ccoc1.
What is the InChIKey of ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;furan-3-ylboronic acid?
The InChIKey is HQFKBHJVLJHLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S.C16H13IN2O4S.C4H5BO3/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;1-2-21-16(20)11-8-13-14(17)10-19(15(13)18-9-11)22-23-24-12-6-4-3-5-7-12;6-5(7)4-1-2-8-3-4/h3-13H,2H2,1H3;3-10H,2H2,1H3;1-3,6-7H.
What are the key properties of ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;furan-3-ylboronic acid?
ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;furan-3-ylboronic acid has a molecular weight of 964.58 g/mol, XLogP of 7.39, 14 rotatable bonds, 2 hydrogen bond donors, and 18 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;ethyl 3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboxylate;furan-3-ylboronic acid is sourced from PubChem (CID 158555346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).