[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4,5-dibromothiophene-2-carboxylate

C10H7Br2F3N2O4S — CID 27383996

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4,5-dibromothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c(Br)s1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C10H7Br2F3N2O4S/c11-4-1-5(22-7(4)12)8(19)21-2-6(18)17-9(20)16-3-10(13,14)15/h1H,2-3H2,(H2,16,17,18,20)
InChIKeyHUSXNLTWFMDXLF-UHFFFAOYSA-N
MW468.05 g/mol
LogP2.82
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4,5-dibromothiophene-2-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 27383996) has the molecular formula C10H7Br2F3N2O4S and a molecular weight of 468.05 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4,5-dibromothiophene-2-carboxylate
PubChem CID27383996
Molecular FormulaC10H7Br2F3N2O4S
Molecular Weight468.05 g/mol
Exact Mass465.84
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4,5-dibromothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c(Br)s1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C10H7Br2F3N2O4S/c11-4-1-5(22-7(4)12)8(19)21-2-6(18)17-9(20)16-3-10(13,14)15/h1H,2-3H2,(H2,16,17,18,20)
InChIKeyHUSXNLTWFMDXLF-UHFFFAOYSA-N
XLogP2.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.05
LogP ≤ 52.82
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] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4,5-dibromothiophene-2-carboxylate (CID 27383996) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4,5-dibromothiophene-2-carboxylate is O=C(COC(=O)c1cc(Br)c(Br)s1)NC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is HUSXNLTWFMDXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2F3N2O4S/c11-4-1-5(22-7(4)12)8(19)21-2-6(18)17-9(20)16-3-10(13,14)15/h1H,2-3H2,(H2,16,17,18,20).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4,5-dibromothiophene-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 468.05 g/mol, XLogP of 2.82, 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] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 27383996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).