[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-bromothiophene-2-carboxylate

C10H8BrF3N2O4S — CID 27346154

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-bromothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)s1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C10H8BrF3N2O4S/c11-6-2-1-5(21-6)8(18)20-3-7(17)16-9(19)15-4-10(12,13)14/h1-2H,3-4H2,(H2,15,16,17,19)
InChIKeyWZFIHDUIKIIVGT-UHFFFAOYSA-N
MW389.15 g/mol
LogP2.06
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-bromothiophene-2-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-bromothiophene-2-carboxylate (PubChem CID 27346154) has the molecular formula C10H8BrF3N2O4S and a molecular weight of 389.15 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-bromothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-bromothiophene-2-carboxylate
PubChem CID27346154
Molecular FormulaC10H8BrF3N2O4S
Molecular Weight389.15 g/mol
Exact Mass387.93
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-bromothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)s1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C10H8BrF3N2O4S/c11-6-2-1-5(21-6)8(18)20-3-7(17)16-9(19)15-4-10(12,13)14/h1-2H,3-4H2,(H2,15,16,17,19)
InChIKeyWZFIHDUIKIIVGT-UHFFFAOYSA-N
XLogP2.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.15
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-bromothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-bromothiophene-2-carboxylate (CID 27346154) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-bromothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-bromothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-bromothiophene-2-carboxylate is O=C(COC(=O)c1ccc(Br)s1)NC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-bromothiophene-2-carboxylate?
The InChIKey is WZFIHDUIKIIVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2O4S/c11-6-2-1-5(21-6)8(18)20-3-7(17)16-9(19)15-4-10(12,13)14/h1-2H,3-4H2,(H2,15,16,17,19).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-bromothiophene-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-bromothiophene-2-carboxylate has a molecular weight of 389.15 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-bromothiophene-2-carboxylate is sourced from PubChem (CID 27346154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).