5,5-dioxo-N-(2-pyrazol-1-ylphenyl)dibenzothiophene-4-carboxamide

C22H15N3O3S — CID 46230666

IUPAC5,5-dioxo-N-(2-pyrazol-1-ylphenyl)dibenzothiophene-4-carboxamide
SMILESO=C(Nc1ccccc1-n1cccn1)c1cccc2c1S(=O)(=O)c1ccccc1-2
InChIInChI=1S/C22H15N3O3S/c26-22(24-18-10-2-3-11-19(18)25-14-6-13-23-25)17-9-5-8-16-15-7-1-4-12-20(15)29(27,28)21(16)17/h1-14H,(H,24,26)
InChIKeyGOSMUWDRAYKZLJ-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.94
Rot. Bonds3

About 5,5-dioxo-N-(2-pyrazol-1-ylphenyl)dibenzothiophene-4-carboxamide

5,5-dioxo-N-(2-pyrazol-1-ylphenyl)dibenzothiophene-4-carboxamide (PubChem CID 46230666) has the molecular formula C22H15N3O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 5,5-dioxo-N-(2-pyrazol-1-ylphenyl)dibenzothiophene-4-carboxamide.

Molecular Properties

Compound Name5,5-dioxo-N-(2-pyrazol-1-ylphenyl)dibenzothiophene-4-carboxamide
PubChem CID46230666
Molecular FormulaC22H15N3O3S
Molecular Weight401.45 g/mol
Exact Mass401.08
IUPAC Name5,5-dioxo-N-(2-pyrazol-1-ylphenyl)dibenzothiophene-4-carboxamide
SMILESO=C(Nc1ccccc1-n1cccn1)c1cccc2c1S(=O)(=O)c1ccccc1-2
InChIInChI=1S/C22H15N3O3S/c26-22(24-18-10-2-3-11-19(18)25-14-6-13-23-25)17-9-5-8-16-15-7-1-4-12-20(15)29(27,28)21(16)17/h1-14H,(H,24,26)
InChIKeyGOSMUWDRAYKZLJ-UHFFFAOYSA-N
XLogP3.94
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-N-(2-pyrazol-1-ylphenyl)dibenzothiophene-4-carboxamide?
The IUPAC name of 5,5-dioxo-N-(2-pyrazol-1-ylphenyl)dibenzothiophene-4-carboxamide (CID 46230666) is 5,5-dioxo-N-(2-pyrazol-1-ylphenyl)dibenzothiophene-4-carboxamide.
What is the SMILES notation for 5,5-dioxo-N-(2-pyrazol-1-ylphenyl)dibenzothiophene-4-carboxamide?
The canonical SMILES for 5,5-dioxo-N-(2-pyrazol-1-ylphenyl)dibenzothiophene-4-carboxamide is O=C(Nc1ccccc1-n1cccn1)c1cccc2c1S(=O)(=O)c1ccccc1-2.
What is the InChIKey of 5,5-dioxo-N-(2-pyrazol-1-ylphenyl)dibenzothiophene-4-carboxamide?
The InChIKey is GOSMUWDRAYKZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O3S/c26-22(24-18-10-2-3-11-19(18)25-14-6-13-23-25)17-9-5-8-16-15-7-1-4-12-20(15)29(27,28)21(16)17/h1-14H,(H,24,26).
What are the key properties of 5,5-dioxo-N-(2-pyrazol-1-ylphenyl)dibenzothiophene-4-carboxamide?
5,5-dioxo-N-(2-pyrazol-1-ylphenyl)dibenzothiophene-4-carboxamide has a molecular weight of 401.45 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-N-(2-pyrazol-1-ylphenyl)dibenzothiophene-4-carboxamide is sourced from PubChem (CID 46230666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).