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

C20H17N3O4S — CID 59812070

IUPACethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboximidate
SMILES[H]/N=C(\OCC)c1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1
InChIInChI=1S/C20H17N3O4S/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/h3-13,21H,2H2,1H3/b21-19-
InChIKeyVWEPFNOSFHUWHU-VZCXRCSSSA-N
MW395.44 g/mol
LogP4.73
Rot. Bonds7

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

ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboximidate (PubChem CID 59812070) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboximidate.

Molecular Properties

Compound Nameethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboximidate
PubChem CID59812070
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Nameethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboximidate
SMILES[H]/N=C(\OCC)c1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1
InChIInChI=1S/C20H17N3O4S/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/h3-13,21H,2H2,1H3/b21-19-
InChIKeyVWEPFNOSFHUWHU-VZCXRCSSSA-N
XLogP4.73
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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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-carboximidate?
The IUPAC name of ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboximidate (CID 59812070) is ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboximidate.
What is the SMILES notation for ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboximidate?
The canonical SMILES for ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboximidate is [H]/N=C(\OCC)c1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.
What is the InChIKey of ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboximidate?
The InChIKey is VWEPFNOSFHUWHU-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H17N3O4S/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/h3-13,21H,2H2,1H3/b21-19-.
What are the key properties of ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboximidate?
ethyl 3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine-5-carboximidate has a molecular weight of 395.44 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 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-carboximidate is sourced from PubChem (CID 59812070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).