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

C42H40I2N6O8S2 — CID 158377200

IUPACethanol;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
SMILESCCO.CI.CI.N#Cc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.[H]/N=C(\OCC)c1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1
InChIInChI=1S/C20H17N3O4S.C18H11N3O3S.C2H6O.2CH3I/c1-2-25-19(21)15-10-17-18(14-8-9-24-13-14)12-23(20(17)22-11-15)26-27-28-16-6-4-3-5-7-16;19-9-13-8-16-17(14-6-7-22-12-14)11-21(18(16)20-10-13)23-24-25-15-4-2-1-3-5-15;1-2-3;2*1-2/h3-13,21H,2H2,1H3;1-8,10-12H;3H,2H2,1H3;2*1H3/b21-19-;;;;
InChIKeyGVIQPHWSGMQALM-FRZVXKOGSA-N
MW1074.76 g/mol
LogP11.06
Rot. Bonds12

About 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

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 (PubChem CID 158377200) has the molecular formula C42H40I2N6O8S2 and a molecular weight of 1074.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethanol;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
PubChem CID158377200
Molecular FormulaC42H40I2N6O8S2
Molecular Weight1074.76 g/mol
Exact Mass1074.04
IUPAC Nameethanol;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
SMILESCCO.CI.CI.N#Cc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.[H]/N=C(\OCC)c1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1
InChIInChI=1S/C20H17N3O4S.C18H11N3O3S.C2H6O.2CH3I/c1-2-25-19(21)15-10-17-18(14-8-9-24-13-14)12-23(20(17)22-11-15)26-27-28-16-6-4-3-5-7-16;19-9-13-8-16-17(14-6-7-22-12-14)11-21(18(16)20-10-13)23-24-25-15-4-2-1-3-5-15;1-2-3;2*1-2/h3-13,21H,2H2,1H3;1-8,10-12H;3H,2H2,1H3;2*1H3/b21-19-;;;;
InChIKeyGVIQPHWSGMQALM-FRZVXKOGSA-N
XLogP11.06
TPSA175.94 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.76
LogP ≤ 511.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[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
3-(Furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carbonitrile
CID 59812065
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
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
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
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
sodium;[3-[3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane;3-(furan-3-yl)-5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine;methane;hydroxide
CID 159497738
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;methane;tributyl(thiophen-2-yl)stannane
CID 159629629

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCO.CI.CI.N#Cc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.[H]/N=C(\OCC)c1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.
What is the InChIKey of 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?
The InChIKey is GVIQPHWSGMQALM-FRZVXKOGSA-N. The full InChI is InChI=1S/C20H17N3O4S.C18H11N3O3S.C2H6O.2CH3I/c1-2-25-19(21)15-10-17-18(14-8-9-24-13-14)12-23(20(17)22-11-15)26-27-28-16-6-4-3-5-7-16;19-9-13-8-16-17(14-6-7-22-12-14)11-21(18(16)20-10-13)23-24-25-15-4-2-1-3-5-15;1-2-3;2*1-2/h3-13,21H,2H2,1H3;1-8,10-12H;3H,2H2,1H3;2*1H3/b21-19-;;;;.
What are the key properties of 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?
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 has a molecular weight of 1074.76 g/mol, XLogP of 11.06, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158377200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).