5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;tributyl(thiophen-2-yl)stannane

C54H55BrN4O6S4Sn — CID 159312619

IUPAC5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;tributyl(thiophen-2-yl)stannane
SMILESBrc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.CCCC[Sn](CCCC)(CCCC)c1cccs1.c1ccc(SOOn2cc(-c3ccoc3)c3cc(-c4cccs4)cnc32)cc1
InChIInChI=1S/C21H14N2O3S2.C17H11BrN2O3S.C4H3S.3C4H9.Sn/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;18-13-8-15-16(12-6-7-21-11-12)10-20(17(15)19-9-13)22-23-24-14-4-2-1-3-5-14;1-2-4-5-3-1;3*1-3-4-2;/h1-14H;1-11H;1-3H;3*1,3-4H2,2H3;
InChIKeyLCSXERBRCUVIBW-UHFFFAOYSA-N
MW1182.94 g/mol
LogP17.02
Rot. Bonds21

About 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;tributyl(thiophen-2-yl)stannane

5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;tributyl(thiophen-2-yl)stannane (PubChem CID 159312619) has the molecular formula C54H55BrN4O6S4Sn and a molecular weight of 1182.94 g/mol. Its IUPAC name is 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;tributyl(thiophen-2-yl)stannane.

Molecular Properties

Compound Name5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;tributyl(thiophen-2-yl)stannane
PubChem CID159312619
Molecular FormulaC54H55BrN4O6S4Sn
Molecular Weight1182.94 g/mol
Exact Mass1182.12
IUPAC Name5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;tributyl(thiophen-2-yl)stannane
SMILESBrc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.CCCC[Sn](CCCC)(CCCC)c1cccs1.c1ccc(SOOn2cc(-c3ccoc3)c3cc(-c4cccs4)cnc32)cc1
InChIInChI=1S/C21H14N2O3S2.C17H11BrN2O3S.C4H3S.3C4H9.Sn/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;18-13-8-15-16(12-6-7-21-11-12)10-20(17(15)19-9-13)22-23-24-14-4-2-1-3-5-14;1-2-4-5-3-1;3*1-3-4-2;/h1-14H;1-11H;1-3H;3*1,3-4H2,2H3;
InChIKeyLCSXERBRCUVIBW-UHFFFAOYSA-N
XLogP17.02
TPSA98.84 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.94
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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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Related Compounds

3-(Furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine
CID 59812024
5-Bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
CID 59812057
1-Benzenesulfonyl-3-furan-3-yl-5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine
CID 59812182
1-(benzenesulfonyl)-5-bromo-3-(furan-3-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(furan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-(benzenesulfonyl)-3-thiophen-3-ylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
CID 157099725
1-(Benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(furan-3-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 157150480
sodium;3-(furan-3-yl)-1-methyl-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;3-(furan-3-yl)-5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine;hydroxide
CID 157733973
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
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
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
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
sodium;5-bromo-3-(furan-3-yl)-1-methylpyrrolo[2,3-b]pyridine;3-(furan-3-yl)-1-methyl-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;3-(furan-3-yl)-5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine;tributyl(thiophen-2-yl)stannane;hydroxide
CID 159537006

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;tributyl(thiophen-2-yl)stannane?
The IUPAC name of 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;tributyl(thiophen-2-yl)stannane (CID 159312619) is 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;tributyl(thiophen-2-yl)stannane.
What is the SMILES notation for 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;tributyl(thiophen-2-yl)stannane?
The canonical SMILES for 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;tributyl(thiophen-2-yl)stannane is Brc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.CCCC[Sn](CCCC)(CCCC)c1cccs1.c1ccc(SOOn2cc(-c3ccoc3)c3cc(-c4cccs4)cnc32)cc1.
What is the InChIKey of 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;tributyl(thiophen-2-yl)stannane?
The InChIKey is LCSXERBRCUVIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3S2.C17H11BrN2O3S.C4H3S.3C4H9.Sn/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;18-13-8-15-16(12-6-7-21-11-12)10-20(17(15)19-9-13)22-23-24-14-4-2-1-3-5-14;1-2-4-5-3-1;3*1-3-4-2;/h1-14H;1-11H;1-3H;3*1,3-4H2,2H3;.
What are the key properties of 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;tributyl(thiophen-2-yl)stannane?
5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;tributyl(thiophen-2-yl)stannane has a molecular weight of 1182.94 g/mol, XLogP of 17.02, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(furan-3-yl)-1-phenylsulfanylperoxy-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;tributyl(thiophen-2-yl)stannane is sourced from PubChem (CID 159312619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).