1-methyl-2,4-dioxothieno[2,3-d][1,3]oxazine-6-carboxylic acid

C8H5NO5S — CID 96602950

IUPAC1-methyl-2,4-dioxothieno[2,3-d][1,3]oxazine-6-carboxylic acid
SMILESCn1c(=O)oc(=O)c2cc(C(=O)O)sc21
InChIInChI=1S/C8H5NO5S/c1-9-5-3(7(12)14-8(9)13)2-4(15-5)6(10)11/h2H,1H3,(H,10,11)
InChIKeyCAPWOUWBRXJORE-UHFFFAOYSA-N
MW227.20 g/mol
LogP0.25
Rot. Bonds1

About 1-methyl-2,4-dioxothieno[2,3-d][1,3]oxazine-6-carboxylic acid

1-methyl-2,4-dioxothieno[2,3-d][1,3]oxazine-6-carboxylic acid (PubChem CID 96602950) has the molecular formula C8H5NO5S and a molecular weight of 227.20 g/mol. Its IUPAC name is 1-methyl-2,4-dioxothieno[2,3-d][1,3]oxazine-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2,4-dioxothieno[2,3-d][1,3]oxazine-6-carboxylic acid
PubChem CID96602950
Molecular FormulaC8H5NO5S
Molecular Weight227.20 g/mol
Exact Mass226.99
IUPAC Name1-methyl-2,4-dioxothieno[2,3-d][1,3]oxazine-6-carboxylic acid
SMILESCn1c(=O)oc(=O)c2cc(C(=O)O)sc21
InChIInChI=1S/C8H5NO5S/c1-9-5-3(7(12)14-8(9)13)2-4(15-5)6(10)11/h2H,1H3,(H,10,11)
InChIKeyCAPWOUWBRXJORE-UHFFFAOYSA-N
XLogP0.25
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.20
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,4-dioxothieno[2,3-d][1,3]oxazine-6-carboxylic acid?
The IUPAC name of 1-methyl-2,4-dioxothieno[2,3-d][1,3]oxazine-6-carboxylic acid (CID 96602950) is 1-methyl-2,4-dioxothieno[2,3-d][1,3]oxazine-6-carboxylic acid.
What is the SMILES notation for 1-methyl-2,4-dioxothieno[2,3-d][1,3]oxazine-6-carboxylic acid?
The canonical SMILES for 1-methyl-2,4-dioxothieno[2,3-d][1,3]oxazine-6-carboxylic acid is Cn1c(=O)oc(=O)c2cc(C(=O)O)sc21.
What is the InChIKey of 1-methyl-2,4-dioxothieno[2,3-d][1,3]oxazine-6-carboxylic acid?
The InChIKey is CAPWOUWBRXJORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO5S/c1-9-5-3(7(12)14-8(9)13)2-4(15-5)6(10)11/h2H,1H3,(H,10,11).
What are the key properties of 1-methyl-2,4-dioxothieno[2,3-d][1,3]oxazine-6-carboxylic acid?
1-methyl-2,4-dioxothieno[2,3-d][1,3]oxazine-6-carboxylic acid has a molecular weight of 227.20 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,4-dioxothieno[2,3-d][1,3]oxazine-6-carboxylic acid is sourced from PubChem (CID 96602950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).