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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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).