7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide

C20H17N3O4S2 — CID 59560410

IUPAC7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide
SMILESCOOSc1ccc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3ccsc23)cc1
InChIInChI=1S/C20H17N3O4S2/c1-23-9-7-18(22-23)21-20(24)14-11-13-8-10-28-19(13)17(12-14)26-15-3-5-16(6-4-15)29-27-25-2/h3-12H,1-2H3,(H,21,22,24)
InChIKeyAGIFLFQBDUKIOZ-UHFFFAOYSA-N
MW427.51 g/mol
LogP5.26
Rot. Bonds7

About 7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide

7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide (PubChem CID 59560410) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound Name7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide
PubChem CID59560410
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC Name7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide
SMILESCOOSc1ccc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3ccsc23)cc1
InChIInChI=1S/C20H17N3O4S2/c1-23-9-7-18(22-23)21-20(24)14-11-13-8-10-28-19(13)17(12-14)26-15-3-5-16(6-4-15)29-27-25-2/h3-12H,1-2H3,(H,21,22,24)
InChIKeyAGIFLFQBDUKIOZ-UHFFFAOYSA-N
XLogP5.26
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 55.26
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 7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide?
The IUPAC name of 7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide (CID 59560410) is 7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide.
What is the SMILES notation for 7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide?
The canonical SMILES for 7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide is COOSc1ccc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3ccsc23)cc1.
What is the InChIKey of 7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide?
The InChIKey is AGIFLFQBDUKIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c1-23-9-7-18(22-23)21-20(24)14-11-13-8-10-28-19(13)17(12-14)26-15-3-5-16(6-4-15)29-27-25-2/h3-12H,1-2H3,(H,21,22,24).
What are the key properties of 7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide?
7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 59560410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).