diethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate

C13H14F3NO5S — CID 611004

IUPACdiethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(F)(F)F)c(C(=O)OCC)c1C
InChIInChI=1S/C13H14F3NO5S/c1-4-21-10(18)7-6(3)8(11(19)22-5-2)23-9(7)17-12(20)13(14,15)16/h4-5H2,1-3H3,(H,17,20)
InChIKeyUOPNPLXVIHOYFT-UHFFFAOYSA-N
MW353.32 g/mol
LogP2.91
Rot. Bonds5

About diethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 611004) has the molecular formula C13H14F3NO5S and a molecular weight of 353.32 g/mol. Its IUPAC name is diethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate
PubChem CID611004
Molecular FormulaC13H14F3NO5S
Molecular Weight353.32 g/mol
Exact Mass353.05
IUPAC Namediethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(F)(F)F)c(C(=O)OCC)c1C
InChIInChI=1S/C13H14F3NO5S/c1-4-21-10(18)7-6(3)8(11(19)22-5-2)23-9(7)17-12(20)13(14,15)16/h4-5H2,1-3H3,(H,17,20)
InChIKeyUOPNPLXVIHOYFT-UHFFFAOYSA-N
XLogP2.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate (CID 611004) is diethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(F)(F)F)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is UOPNPLXVIHOYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO5S/c1-4-21-10(18)7-6(3)8(11(19)22-5-2)23-9(7)17-12(20)13(14,15)16/h4-5H2,1-3H3,(H,17,20).
What are the key properties of diethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 353.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 611004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).