2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide

C12H6Br2F3NOS2 — CID 107962087

IUPAC2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1ccccc1SC(F)(F)F)c1cc(Br)sc1Br
InChIInChI=1S/C12H6Br2F3NOS2/c13-9-5-6(10(14)20-9)11(19)18-7-3-1-2-4-8(7)21-12(15,16)17/h1-5H,(H,18,19)
InChIKeyPQGLYOWMAYQXRE-UHFFFAOYSA-N
MW461.12 g/mol
LogP6.14
Rot. Bonds3

About 2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide

2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide (PubChem CID 107962087) has the molecular formula C12H6Br2F3NOS2 and a molecular weight of 461.12 g/mol. Its IUPAC name is 2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide
PubChem CID107962087
Molecular FormulaC12H6Br2F3NOS2
Molecular Weight461.12 g/mol
Exact Mass458.82
IUPAC Name2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1ccccc1SC(F)(F)F)c1cc(Br)sc1Br
InChIInChI=1S/C12H6Br2F3NOS2/c13-9-5-6(10(14)20-9)11(19)18-7-3-1-2-4-8(7)21-12(15,16)17/h1-5H,(H,18,19)
InChIKeyPQGLYOWMAYQXRE-UHFFFAOYSA-N
XLogP6.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.12
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid
CID 104952989
N-(2-acetylphenyl)-2,5-dibromothiophene-3-carboxamide
CID 113237224
2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide
CID 114021805
2-fluoro-N-[2-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
CID 107363029
2-amino-2-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide
CID 61265978
2-methyl-2-(methylamino)-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide
CID 62836388
2,5-dibromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)thiophene-3-carboxamide
CID 114021290
2,5-dibromo-N-(2,4-dichlorophenyl)thiophene-3-carboxamide
CID 113237204
2,5-dibromo-N-(4-chloro-2-iodophenyl)thiophene-3-carboxamide
CID 107961994
2-amino-N-[2-(trifluoromethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide
CID 62788906
2,5-dibromo-N-(2-hydroxy-4-methylphenyl)thiophene-3-carboxamide
CID 103674569
2,5-dibromo-N-(4-cyano-2-fluorophenyl)thiophene-3-carboxamide
CID 103820442

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide (CID 107962087) is 2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide is O=C(Nc1ccccc1SC(F)(F)F)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide?
The InChIKey is PQGLYOWMAYQXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2F3NOS2/c13-9-5-6(10(14)20-9)11(19)18-7-3-1-2-4-8(7)21-12(15,16)17/h1-5H,(H,18,19).
What are the key properties of 2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide?
2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide has a molecular weight of 461.12 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 107962087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).