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

C12H12F3NO5S — CID 675826

IUPAC2-O-ethyl 4-O-methyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(F)(F)F)c(C(=O)OC)c1C
InChIInChI=1S/C12H12F3NO5S/c1-4-21-10(18)7-5(2)6(9(17)20-3)8(22-7)16-11(19)12(13,14)15/h4H2,1-3H3,(H,16,19)
InChIKeyJMPWFRBPRWYOTE-UHFFFAOYSA-N
MW339.29 g/mol
LogP2.52
Rot. Bonds4

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

2-O-ethyl 4-O-methyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 675826) has the molecular formula C12H12F3NO5S and a molecular weight of 339.29 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate
PubChem CID675826
Molecular FormulaC12H12F3NO5S
Molecular Weight339.29 g/mol
Exact Mass339.04
IUPAC Name2-O-ethyl 4-O-methyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(F)(F)F)c(C(=O)OC)c1C
InChIInChI=1S/C12H12F3NO5S/c1-4-21-10(18)7-5(2)6(9(17)20-3)8(22-7)16-11(19)12(13,14)15/h4H2,1-3H3,(H,16,19)
InChIKeyJMPWFRBPRWYOTE-UHFFFAOYSA-N
XLogP2.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate (CID 675826) is 2-O-ethyl 4-O-methyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 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)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is JMPWFRBPRWYOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO5S/c1-4-21-10(18)7-5(2)6(9(17)20-3)8(22-7)16-11(19)12(13,14)15/h4H2,1-3H3,(H,16,19).
What are the key properties of 2-O-ethyl 4-O-methyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 339.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 675826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).