4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide

C20H17N3O5S — CID 59560300

IUPAC4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide
SMILESCOOSc1ccc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3occc23)cc1
InChIInChI=1S/C20H17N3O5S/c1-23-9-7-19(22-23)21-20(24)13-11-17-16(8-10-26-17)18(12-13)27-14-3-5-15(6-4-14)29-28-25-2/h3-12H,1-2H3,(H,21,22,24)
InChIKeyJKYVXLGZXDYKNU-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.80
Rot. Bonds7

About 4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide

4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide (PubChem CID 59560300) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide
PubChem CID59560300
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide
SMILESCOOSc1ccc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3occc23)cc1
InChIInChI=1S/C20H17N3O5S/c1-23-9-7-19(22-23)21-20(24)13-11-17-16(8-10-26-17)18(12-13)27-14-3-5-15(6-4-14)29-28-25-2/h3-12H,1-2H3,(H,21,22,24)
InChIKeyJKYVXLGZXDYKNU-UHFFFAOYSA-N
XLogP4.80
TPSA87.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide?
The IUPAC name of 4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide (CID 59560300) is 4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide.
What is the SMILES notation for 4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide?
The canonical SMILES for 4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide is COOSc1ccc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3occc23)cc1.
What is the InChIKey of 4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide?
The InChIKey is JKYVXLGZXDYKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-23-9-7-19(22-23)21-20(24)13-11-17-16(8-10-26-17)18(12-13)27-14-3-5-15(6-4-14)29-28-25-2/h3-12H,1-2H3,(H,21,22,24).
What are the key properties of 4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide?
4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide is sourced from PubChem (CID 59560300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).