3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate

C11H9F3NO5S- — CID 148920420

IUPAC3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1cscc1C(F)(F)F)C(=O)[O-]
InChIInChI=1S/C11H10F3NO5S/c1-2-20-10(19)7(9(17)18)15-8(16)5-3-21-4-6(5)11(12,13)14/h3-4,7H,2H2,1H3,(H,15,16)(H,17,18)/p-1
InChIKeyNPBAFWAVFGSMDO-UHFFFAOYSA-M
MW324.26 g/mol
LogP0.18
Rot. Bonds5

About 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate

3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate (PubChem CID 148920420) has the molecular formula C11H9F3NO5S- and a molecular weight of 324.26 g/mol. Its IUPAC name is 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Name3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate
PubChem CID148920420
Molecular FormulaC11H9F3NO5S-
Molecular Weight324.26 g/mol
Exact Mass324.02
IUPAC Name3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1cscc1C(F)(F)F)C(=O)[O-]
InChIInChI=1S/C11H10F3NO5S/c1-2-20-10(19)7(9(17)18)15-8(16)5-3-21-4-6(5)11(12,13)14/h3-4,7H,2H2,1H3,(H,15,16)(H,17,18)/p-1
InChIKeyNPBAFWAVFGSMDO-UHFFFAOYSA-M
XLogP0.18
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid
CID 59010932
Diethyl 2-[(4-trifluoromethylthiophene-3-carbonyl)amino]malonate
CID 59010933
2-[[4-(Trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid
CID 69475877
(2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid
CID 69476178
4,4,4-Trifluoro-2-[(4-methylthiophene-3-carbonyl)amino]butanoic acid
CID 121642819
4,4-Difluoro-2-[(4-methylthiophene-3-carbonyl)amino]butanoic acid
CID 121652147
4-[4-(Difluoromethyl)thiophene-3-carbonyl]morpholine-3-carboxylic acid
CID 146137738
Diethyl 2-(thiophene-3-carbonylamino)propanedioate
CID 33245628
Diethyl 2-[4-(thiophene-3-carbonylamino)butanoylamino]propanedioate
CID 33245652
Diethyl 2-[(5-bromothiophene-3-carbonyl)amino]propanedioate
CID 37399332
Ethyl 2-(thiophene-3-carbonylamino)propanoate
CID 47368250
Diethyl 2-[(5-iodothiophene-3-carbonyl)amino]propanedioate
CID 78948965

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate?
The IUPAC name of 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate (CID 148920420) is 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate.
What is the SMILES notation for 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate?
The canonical SMILES for 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate is CCOC(=O)C(NC(=O)c1cscc1C(F)(F)F)C(=O)[O-].
What is the InChIKey of 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate?
The InChIKey is NPBAFWAVFGSMDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10F3NO5S/c1-2-20-10(19)7(9(17)18)15-8(16)5-3-21-4-6(5)11(12,13)14/h3-4,7H,2H2,1H3,(H,15,16)(H,17,18)/p-1.
What are the key properties of 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate?
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate has a molecular weight of 324.26 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate is sourced from PubChem (CID 148920420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).