3-[(2-oxo-1-thiophen-2-ylethylidene)amino]oxypropanoic acid

C9H9NO4S — CID 54077588

IUPAC3-[(2-oxo-1-thiophen-2-ylethylidene)amino]oxypropanoic acid
SMILESO=CC(=NOCCC(=O)O)c1cccs1
InChIInChI=1S/C9H9NO4S/c11-6-7(8-2-1-5-15-8)10-14-4-3-9(12)13/h1-2,5-6H,3-4H2,(H,12,13)
InChIKeyYQNMABRQRSCANJ-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.14
Rot. Bonds6

About 3-[(2-oxo-1-thiophen-2-ylethylidene)amino]oxypropanoic acid

3-[(2-oxo-1-thiophen-2-ylethylidene)amino]oxypropanoic acid (PubChem CID 54077588) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 3-[(2-oxo-1-thiophen-2-ylethylidene)amino]oxypropanoic acid.

Molecular Properties

Compound Name3-[(2-oxo-1-thiophen-2-ylethylidene)amino]oxypropanoic acid
PubChem CID54077588
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name3-[(2-oxo-1-thiophen-2-ylethylidene)amino]oxypropanoic acid
SMILESO=CC(=NOCCC(=O)O)c1cccs1
InChIInChI=1S/C9H9NO4S/c11-6-7(8-2-1-5-15-8)10-14-4-3-9(12)13/h1-2,5-6H,3-4H2,(H,12,13)
InChIKeyYQNMABRQRSCANJ-UHFFFAOYSA-N
XLogP1.14
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(thiophene-2-carbonyloxy)propanoic acid
CID 138555972
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 63871086
formyl thiophene-2-carboxylate
CID 22645353
aminomethyl thiophene-2-carboxylate
CID 142796710
3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid
CID 71162297
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
CID 11204853
CID 11204853
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
azane;formyl thiophene-2-carboxylate
CID 174676100
(Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 82504052

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-1-thiophen-2-ylethylidene)amino]oxypropanoic acid?
The IUPAC name of 3-[(2-oxo-1-thiophen-2-ylethylidene)amino]oxypropanoic acid (CID 54077588) is 3-[(2-oxo-1-thiophen-2-ylethylidene)amino]oxypropanoic acid.
What is the SMILES notation for 3-[(2-oxo-1-thiophen-2-ylethylidene)amino]oxypropanoic acid?
The canonical SMILES for 3-[(2-oxo-1-thiophen-2-ylethylidene)amino]oxypropanoic acid is O=CC(=NOCCC(=O)O)c1cccs1.
What is the InChIKey of 3-[(2-oxo-1-thiophen-2-ylethylidene)amino]oxypropanoic acid?
The InChIKey is YQNMABRQRSCANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c11-6-7(8-2-1-5-15-8)10-14-4-3-9(12)13/h1-2,5-6H,3-4H2,(H,12,13).
What are the key properties of 3-[(2-oxo-1-thiophen-2-ylethylidene)amino]oxypropanoic acid?
3-[(2-oxo-1-thiophen-2-ylethylidene)amino]oxypropanoic acid has a molecular weight of 227.24 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-1-thiophen-2-ylethylidene)amino]oxypropanoic acid is sourced from PubChem (CID 54077588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).