1-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,2]oxazol-3-yl)ethanone

C7H7NO4S — CID 82397345

IUPAC1-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,2]oxazol-3-yl)ethanone
SMILESCC(=O)c1noc2c1CS(=O)(=O)C2
InChIInChI=1S/C7H7NO4S/c1-4(9)7-5-2-13(10,11)3-6(5)12-8-7/h2-3H2,1H3
InChIKeyCAZFRSPCJAPEBB-UHFFFAOYSA-N
MW201.20 g/mol
LogP0.31
Rot. Bonds1

About 1-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,2]oxazol-3-yl)ethanone

1-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,2]oxazol-3-yl)ethanone (PubChem CID 82397345) has the molecular formula C7H7NO4S and a molecular weight of 201.20 g/mol. Its IUPAC name is 1-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,2]oxazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,2]oxazol-3-yl)ethanone
PubChem CID82397345
Molecular FormulaC7H7NO4S
Molecular Weight201.20 g/mol
Exact Mass201.01
IUPAC Name1-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,2]oxazol-3-yl)ethanone
SMILESCC(=O)c1noc2c1CS(=O)(=O)C2
InChIInChI=1S/C7H7NO4S/c1-4(9)7-5-2-13(10,11)3-6(5)12-8-7/h2-3H2,1H3
InChIKeyCAZFRSPCJAPEBB-UHFFFAOYSA-N
XLogP0.31
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,2]oxazol-3-yl)ethanone?
The IUPAC name of 1-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,2]oxazol-3-yl)ethanone (CID 82397345) is 1-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,2]oxazol-3-yl)ethanone.
What is the SMILES notation for 1-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,2]oxazol-3-yl)ethanone?
The canonical SMILES for 1-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,2]oxazol-3-yl)ethanone is CC(=O)c1noc2c1CS(=O)(=O)C2.
What is the InChIKey of 1-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,2]oxazol-3-yl)ethanone?
The InChIKey is CAZFRSPCJAPEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4S/c1-4(9)7-5-2-13(10,11)3-6(5)12-8-7/h2-3H2,1H3.
What are the key properties of 1-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,2]oxazol-3-yl)ethanone?
1-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,2]oxazol-3-yl)ethanone has a molecular weight of 201.20 g/mol, XLogP of 0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,2]oxazol-3-yl)ethanone is sourced from PubChem (CID 82397345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).