3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid

C11H13NO6S2 — CID 63336180

IUPAC3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid
SMILESO=C(COc1ccsc1C(=O)O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H13NO6S2/c13-9(12-7-2-4-20(16,17)6-7)5-18-8-1-3-19-10(8)11(14)15/h1,3,7H,2,4-6H2,(H,12,13)(H,14,15)
InChIKeyWNBRKXOLZDLQQF-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.13
Rot. Bonds5

About 3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid

3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid (PubChem CID 63336180) has the molecular formula C11H13NO6S2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid
PubChem CID63336180
Molecular FormulaC11H13NO6S2
Molecular Weight319.36 g/mol
Exact Mass319.02
IUPAC Name3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid
SMILESO=C(COc1ccsc1C(=O)O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H13NO6S2/c13-9(12-7-2-4-20(16,17)6-7)5-18-8-1-3-19-10(8)11(14)15/h1,3,7H,2,4-6H2,(H,12,13)(H,14,15)
InChIKeyWNBRKXOLZDLQQF-UHFFFAOYSA-N
XLogP0.13
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(cyclopropylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63338308
3-[2-(cycloheptylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336579
2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid
CID 43214296
2-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601206
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637
2-(2,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16544779
N-[(3R)-1,1-dioxothiolan-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide
CID 2563905
2-(2-chloro-4-phenylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7949295
2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3939341
2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7949213
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744
2-(4-anilinophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27710023

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid (CID 63336180) is 3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid is O=C(COc1ccsc1C(=O)O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid?
The InChIKey is WNBRKXOLZDLQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S2/c13-9(12-7-2-4-20(16,17)6-7)5-18-8-1-3-19-10(8)11(14)15/h1,3,7H,2,4-6H2,(H,12,13)(H,14,15).
What are the key properties of 3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid?
3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 63336180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).