amino 3-oxo-3-thiophen-2-ylpropanoate

C7H7NO3S — CID 68635142

IUPACamino 3-oxo-3-thiophen-2-ylpropanoate
SMILESNOC(=O)CC(=O)c1cccs1
InChIInChI=1S/C7H7NO3S/c8-11-7(10)4-5(9)6-2-1-3-12-6/h1-3H,4,8H2
InChIKeyQWJFSEQNNJZZIA-UHFFFAOYSA-N
MW185.20 g/mol
LogP0.74
Rot. Bonds3

About amino 3-oxo-3-thiophen-2-ylpropanoate

amino 3-oxo-3-thiophen-2-ylpropanoate (PubChem CID 68635142) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is amino 3-oxo-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Nameamino 3-oxo-3-thiophen-2-ylpropanoate
PubChem CID68635142
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Nameamino 3-oxo-3-thiophen-2-ylpropanoate
SMILESNOC(=O)CC(=O)c1cccs1
InChIInChI=1S/C7H7NO3S/c8-11-7(10)4-5(9)6-2-1-3-12-6/h1-3H,4,8H2
InChIKeyQWJFSEQNNJZZIA-UHFFFAOYSA-N
XLogP0.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dioxo-4-thiophen-2-ylbutanoic acid
CID 2771674
1-thiophen-2-ylpropan-1-one
CID 26179
dimethyl-(2-oxo-2-thiophen-2-ylethyl)sulfanium
CID 5200476
(2R)-2-amino-4-oxo-4-thiophen-2-ylbutanoic acid
CID 908362
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
propyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78788503
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 154715547
N,N-diethyl-3-oxo-3-thiophen-2-ylpropanamide
CID 22925217
2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride
CID 71756870
benzyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2358378

Frequently Asked Questions

What is the IUPAC name of amino 3-oxo-3-thiophen-2-ylpropanoate?
The IUPAC name of amino 3-oxo-3-thiophen-2-ylpropanoate (CID 68635142) is amino 3-oxo-3-thiophen-2-ylpropanoate.
What is the SMILES notation for amino 3-oxo-3-thiophen-2-ylpropanoate?
The canonical SMILES for amino 3-oxo-3-thiophen-2-ylpropanoate is NOC(=O)CC(=O)c1cccs1.
What is the InChIKey of amino 3-oxo-3-thiophen-2-ylpropanoate?
The InChIKey is QWJFSEQNNJZZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c8-11-7(10)4-5(9)6-2-1-3-12-6/h1-3H,4,8H2.
What are the key properties of amino 3-oxo-3-thiophen-2-ylpropanoate?
amino 3-oxo-3-thiophen-2-ylpropanoate has a molecular weight of 185.20 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-oxo-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 68635142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).