[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone

C17H21N3O4S2 — CID 110309840

IUPAC[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone
SMILESCC1COCCN1C(=O)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H21N3O4S2/c1-12-10-24-6-5-19(12)17(21)14-9-15(16-3-2-7-25-16)20(18-14)13-4-8-26(22,23)11-13/h2-3,7,9,12-13H,4-6,8,10-11H2,1H3
InChIKeyAAXKCQXYEHQUGX-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.83
Rot. Bonds3

About [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone

[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone (PubChem CID 110309840) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone
PubChem CID110309840
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone
SMILESCC1COCCN1C(=O)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H21N3O4S2/c1-12-10-24-6-5-19(12)17(21)14-9-15(16-3-2-7-25-16)20(18-14)13-4-8-26(22,23)11-13/h2-3,7,9,12-13H,4-6,8,10-11H2,1H3
InChIKeyAAXKCQXYEHQUGX-UHFFFAOYSA-N
XLogP1.83
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone?
The IUPAC name of [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone (CID 110309840) is [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone.
What is the SMILES notation for [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone?
The canonical SMILES for [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone is CC1COCCN1C(=O)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone?
The InChIKey is AAXKCQXYEHQUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-12-10-24-6-5-19(12)17(21)14-9-15(16-3-2-7-25-16)20(18-14)13-4-8-26(22,23)11-13/h2-3,7,9,12-13H,4-6,8,10-11H2,1H3.
What are the key properties of [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone?
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone has a molecular weight of 395.51 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone is sourced from PubChem (CID 110309840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).