ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate

C11H13NO4S — CID 139836661

IUPACethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)C(NC(C)=O)C(=O)c1cccs1
InChIInChI=1S/C11H13NO4S/c1-3-16-11(15)9(12-7(2)13)10(14)8-5-4-6-17-8/h4-6,9H,3H2,1-2H3,(H,12,13)
InChIKeyRQLUPLSTKBDIDS-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.00
Rot. Bonds5

About ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate

ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate (PubChem CID 139836661) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate
PubChem CID139836661
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Nameethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)C(NC(C)=O)C(=O)c1cccs1
InChIInChI=1S/C11H13NO4S/c1-3-16-11(15)9(12-7(2)13)10(14)8-5-4-6-17-8/h4-6,9H,3H2,1-2H3,(H,12,13)
InChIKeyRQLUPLSTKBDIDS-UHFFFAOYSA-N
XLogP1.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate
CID 125041848
ethoxycarbonyl thiophene-2-carboxylate
CID 174341165
ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
CID 19009734
2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione
CID 132603517
ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
CID 3467381
2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione
CID 3628681
N-[1-(4-methylphenyl)sulfonyl-2-oxo-2-thiophen-2-ylethyl]acetamide
CID 44615102
ethyl 2-acetamido-3-(6-thiophen-2-yl-3-pyridinyl)propanoate
CID 101345384

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate?
The IUPAC name of ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate (CID 139836661) is ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate.
What is the SMILES notation for ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate?
The canonical SMILES for ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate is CCOC(=O)C(NC(C)=O)C(=O)c1cccs1.
What is the InChIKey of ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate?
The InChIKey is RQLUPLSTKBDIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-3-16-11(15)9(12-7(2)13)10(14)8-5-4-6-17-8/h4-6,9H,3H2,1-2H3,(H,12,13).
What are the key properties of ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate?
ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate has a molecular weight of 255.29 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 139836661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).