4-[2-oxo-2-(prop-2-ynylamino)ethoxy]thiophene-2-carboxylic acid

C10H9NO4S — CID 66436706

IUPAC4-[2-oxo-2-(prop-2-ynylamino)ethoxy]thiophene-2-carboxylic acid
SMILESC#CCNC(=O)COc1csc(C(=O)O)c1
InChIInChI=1S/C10H9NO4S/c1-2-3-11-9(12)5-15-7-4-8(10(13)14)16-6-7/h1,4,6H,3,5H2,(H,11,12)(H,13,14)
InChIKeyOFHXGUIINWZNQQ-UHFFFAOYSA-N
MW239.25 g/mol
LogP0.57
Rot. Bonds5

About 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]thiophene-2-carboxylic acid

4-[2-oxo-2-(prop-2-ynylamino)ethoxy]thiophene-2-carboxylic acid (PubChem CID 66436706) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(prop-2-ynylamino)ethoxy]thiophene-2-carboxylic acid
PubChem CID66436706
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name4-[2-oxo-2-(prop-2-ynylamino)ethoxy]thiophene-2-carboxylic acid
SMILESC#CCNC(=O)COc1csc(C(=O)O)c1
InChIInChI=1S/C10H9NO4S/c1-2-3-11-9(12)5-15-7-4-8(10(13)14)16-6-7/h1,4,6H,3,5H2,(H,11,12)(H,13,14)
InChIKeyOFHXGUIINWZNQQ-UHFFFAOYSA-N
XLogP0.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(ethylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 66436441
4-[2-oxo-2-(2-phenylethylamino)ethoxy]thiophene-2-carboxylic acid
CID 66437990
4-[2-(carbamoylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 66437104
4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid
CID 24710947
4-[2-(2-chloroanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 66439097
2-(3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 9008020
3-[2-oxo-2-(prop-2-ynylamino)ethoxy]naphthalene-2-carboxylic acid
CID 24698009
diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate
CID 8886180
4-[3-(carbamoylamino)-3-oxopropoxy]thiophene-2-carboxylic acid
CID 66439508
2-[4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 78930659
2-(4-bromo-3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 65202721
4-[2-(N-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 66436887

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]thiophene-2-carboxylic acid?
The IUPAC name of 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]thiophene-2-carboxylic acid (CID 66436706) is 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]thiophene-2-carboxylic acid is C#CCNC(=O)COc1csc(C(=O)O)c1.
What is the InChIKey of 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]thiophene-2-carboxylic acid?
The InChIKey is OFHXGUIINWZNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c1-2-3-11-9(12)5-15-7-4-8(10(13)14)16-6-7/h1,4,6H,3,5H2,(H,11,12)(H,13,14).
What are the key properties of 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]thiophene-2-carboxylic acid?
4-[2-oxo-2-(prop-2-ynylamino)ethoxy]thiophene-2-carboxylic acid has a molecular weight of 239.25 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 66436706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).