5-bromo-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]thiophene-2-carboxamide

C15H12BrF3N2O2S — CID 55833040

IUPAC5-bromo-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]thiophene-2-carboxamide
SMILESCN(CC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Br)s1
InChIInChI=1S/C15H12BrF3N2O2S/c1-21(14(23)11-6-7-12(16)24-11)8-13(22)20-10-4-2-9(3-5-10)15(17,18)19/h2-7H,8H2,1H3,(H,20,22)
InChIKeyAUYZDJUAGCUSMM-UHFFFAOYSA-N
MW421.24 g/mol
LogP4.24
Rot. Bonds4

About 5-bromo-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]thiophene-2-carboxamide

5-bromo-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]thiophene-2-carboxamide (PubChem CID 55833040) has the molecular formula C15H12BrF3N2O2S and a molecular weight of 421.24 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]thiophene-2-carboxamide
PubChem CID55833040
Molecular FormulaC15H12BrF3N2O2S
Molecular Weight421.24 g/mol
Exact Mass419.98
IUPAC Name5-bromo-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]thiophene-2-carboxamide
SMILESCN(CC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Br)s1
InChIInChI=1S/C15H12BrF3N2O2S/c1-21(14(23)11-6-7-12(16)24-11)8-13(22)20-10-4-2-9(3-5-10)15(17,18)19/h2-7H,8H2,1H3,(H,20,22)
InChIKeyAUYZDJUAGCUSMM-UHFFFAOYSA-N
XLogP4.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]thiophene-2-carboxamide (CID 55833040) is 5-bromo-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]thiophene-2-carboxamide is CN(CC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]thiophene-2-carboxamide?
The InChIKey is AUYZDJUAGCUSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N2O2S/c1-21(14(23)11-6-7-12(16)24-11)8-13(22)20-10-4-2-9(3-5-10)15(17,18)19/h2-7H,8H2,1H3,(H,20,22).
What are the key properties of 5-bromo-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]thiophene-2-carboxamide?
5-bromo-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]thiophene-2-carboxamide has a molecular weight of 421.24 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 55833040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).