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

C42H44Cl2N6O8S2 — CID 158013697

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;methane;dihydrochloride
SMILESC.C.CCO.Cl.Cl.N#Cc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.[H]/N=C(\OCC)c1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1
InChIInChI=1S/C20H17N3O4S.C18H11N3O3S.C2H6O.2CH4.2ClH/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;;;;/h3-13,21H,2H2,1H3;1-8,10-12H;3H,2H2,1H3;2*1H4;2*1H/b21-19-;;;;;;
InChIKeyXKODOFXZBNZMDY-IHHHLANUSA-N
MW895.89 g/mol
LogP11.08
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;methane;dihydrochloride

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 (PubChem CID 158013697) has the molecular formula C42H44Cl2N6O8S2 and a molecular weight of 895.89 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;methane;dihydrochloride.

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;methane;dihydrochloride
PubChem CID158013697
Molecular FormulaC42H44Cl2N6O8S2
Molecular Weight895.89 g/mol
Exact Mass894.20
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;methane;dihydrochloride
SMILESC.C.CCO.Cl.Cl.N#Cc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.[H]/N=C(\OCC)c1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1
InChIInChI=1S/C20H17N3O4S.C18H11N3O3S.C2H6O.2CH4.2ClH/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;;;;/h3-13,21H,2H2,1H3;1-8,10-12H;3H,2H2,1H3;2*1H4;2*1H/b21-19-;;;;;;
InChIKeyXKODOFXZBNZMDY-IHHHLANUSA-N
XLogP11.08
TPSA175.94 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.89
LogP ≤ 511.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 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 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
Ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate
CID 59812084
1-Benzenesulfonyl-3-furan-3-yl-1h-pyrrolo[2,3-b]pyridine-5-carboximidic acid ethyl ester hydrochloride salt
CID 67051496
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
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

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;methane;dihydrochloride?
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;methane;dihydrochloride (CID 158013697) 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;methane;dihydrochloride.
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;methane;dihydrochloride?
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;methane;dihydrochloride is C.C.CCO.Cl.Cl.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;methane;dihydrochloride?
The InChIKey is XKODOFXZBNZMDY-IHHHLANUSA-N. The full InChI is InChI=1S/C20H17N3O4S.C18H11N3O3S.C2H6O.2CH4.2ClH/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;;;;/h3-13,21H,2H2,1H3;1-8,10-12H;3H,2H2,1H3;2*1H4;2*1H/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;methane;dihydrochloride?
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 has a molecular weight of 895.89 g/mol, XLogP of 11.08, 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;methane;dihydrochloride is sourced from PubChem (CID 158013697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).