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

C11H10F3NO5S — CID 614150

IUPACdimethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C(F)(F)F)c(C(=O)OC)c1C
InChIInChI=1S/C11H10F3NO5S/c1-4-5(8(16)19-2)7(15-10(18)11(12,13)14)21-6(4)9(17)20-3/h1-3H3,(H,15,18)
InChIKeyNJGVYONLEPXHPG-UHFFFAOYSA-N
MW325.26 g/mol
LogP2.13
Rot. Bonds3

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

dimethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 614150) has the molecular formula C11H10F3NO5S and a molecular weight of 325.26 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate
PubChem CID614150
Molecular FormulaC11H10F3NO5S
Molecular Weight325.26 g/mol
Exact Mass325.02
IUPAC Namedimethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C(F)(F)F)c(C(=O)OC)c1C
InChIInChI=1S/C11H10F3NO5S/c1-4-5(8(16)19-2)7(15-10(18)11(12,13)14)21-6(4)9(17)20-3/h1-3H3,(H,15,18)
InChIKeyNJGVYONLEPXHPG-UHFFFAOYSA-N
XLogP2.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate (CID 614150) is dimethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)C(F)(F)F)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is NJGVYONLEPXHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO5S/c1-4-5(8(16)19-2)7(15-10(18)11(12,13)14)21-6(4)9(17)20-3/h1-3H3,(H,15,18).
What are the key properties of dimethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 325.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 614150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).