1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one

C13H8N2O4S — CID 91536083

IUPAC1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one
SMILESO=C(c1ncccn1)C1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H8N2O4S/c16-10-8-4-1-2-5-9(8)20(18,19)12(10)11(17)13-14-6-3-7-15-13/h1-7,12H
InChIKeyUICOFBURVDFYRW-UHFFFAOYSA-N
MW288.28 g/mol
LogP0.70
Rot. Bonds2

About 1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one

1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one (PubChem CID 91536083) has the molecular formula C13H8N2O4S and a molecular weight of 288.28 g/mol. Its IUPAC name is 1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one
PubChem CID91536083
Molecular FormulaC13H8N2O4S
Molecular Weight288.28 g/mol
Exact Mass288.02
IUPAC Name1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one
SMILESO=C(c1ncccn1)C1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H8N2O4S/c16-10-8-4-1-2-5-9(8)20(18,19)12(10)11(17)13-14-6-3-7-15-13/h1-7,12H
InChIKeyUICOFBURVDFYRW-UHFFFAOYSA-N
XLogP0.70
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one
CID 822395
(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium
CID 173460292
(3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide
CID 6560134
6-amino-6,7-dihydrocyclopenta[b]pyridin-5-one
CID 84649209
(3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide
CID 7582851
2-[3-(5-methylthiophen-2-yl)-3-oxopropyl]-1,1-dioxo-1-benzothiophen-3-one
CID 170859442
tert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
CID 134862781
6-fluoro-7,8-dihydro-6H-quinolin-5-one
CID 166885117
2-hydroxyindene-1,3-dione
CID 10219583
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid
CID 91369564
3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 123512616
ethane;3-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one
CID 91315035

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one?
The IUPAC name of 1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one (CID 91536083) is 1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one.
What is the SMILES notation for 1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one?
The canonical SMILES for 1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one is O=C(c1ncccn1)C1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one?
The InChIKey is UICOFBURVDFYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O4S/c16-10-8-4-1-2-5-9(8)20(18,19)12(10)11(17)13-14-6-3-7-15-13/h1-7,12H.
What are the key properties of 1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one?
1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one has a molecular weight of 288.28 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one is sourced from PubChem (CID 91536083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).