diethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate

C13H14F3NO5S — CID 59010933

IUPACdiethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1cscc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C13H14F3NO5S/c1-3-21-11(19)9(12(20)22-4-2)17-10(18)7-5-23-6-8(7)13(14,15)16/h5-6,9H,3-4H2,1-2H3,(H,17,18)
InChIKeyNINHAQPAPRLMAH-UHFFFAOYSA-N
MW353.32 g/mol
LogP1.99
Rot. Bonds6

About diethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate

diethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate (PubChem CID 59010933) has the molecular formula C13H14F3NO5S and a molecular weight of 353.32 g/mol. Its IUPAC name is diethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate
PubChem CID59010933
Molecular FormulaC13H14F3NO5S
Molecular Weight353.32 g/mol
Exact Mass353.05
IUPAC Namediethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1cscc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C13H14F3NO5S/c1-3-21-11(19)9(12(20)22-4-2)17-10(18)7-5-23-6-8(7)13(14,15)16/h5-6,9H,3-4H2,1-2H3,(H,17,18)
InChIKeyNINHAQPAPRLMAH-UHFFFAOYSA-N
XLogP1.99
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate
CID 148920420
2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid
CID 69475877
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
diethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate
CID 106855266
diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate
CID 33241351
ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid
CID 91615060
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate
CID 59587668
diethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate
CID 80642748
diethyl 2-(pyrimidine-5-carbonylamino)propanedioate
CID 104625967
diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate
CID 33240158

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate (CID 59010933) is diethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate is CCOC(=O)C(NC(=O)c1cscc1C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate?
The InChIKey is NINHAQPAPRLMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO5S/c1-3-21-11(19)9(12(20)22-4-2)17-10(18)7-5-23-6-8(7)13(14,15)16/h5-6,9H,3-4H2,1-2H3,(H,17,18).
What are the key properties of diethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate?
diethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate has a molecular weight of 353.32 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate is sourced from PubChem (CID 59010933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).