2-(5-bromothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone

C13H13BrO2S — CID 114967414

IUPAC2-(5-bromothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone
SMILESCc1oc(C)c(C(=O)Cc2ccc(Br)s2)c1C
InChIInChI=1S/C13H13BrO2S/c1-7-8(2)16-9(3)13(7)11(15)6-10-4-5-12(14)17-10/h4-5H,6H2,1-3H3
InChIKeyPUSZDMJZZUJTEM-UHFFFAOYSA-N
MW313.22 g/mol
LogP4.45
Rot. Bonds3

About 2-(5-bromothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone

2-(5-bromothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone (PubChem CID 114967414) has the molecular formula C13H13BrO2S and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone
PubChem CID114967414
Molecular FormulaC13H13BrO2S
Molecular Weight313.22 g/mol
Exact Mass311.98
IUPAC Name2-(5-bromothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone
SMILESCc1oc(C)c(C(=O)Cc2ccc(Br)s2)c1C
InChIInChI=1S/C13H13BrO2S/c1-7-8(2)16-9(3)13(7)11(15)6-10-4-5-12(14)17-10/h4-5H,6H2,1-3H3
InChIKeyPUSZDMJZZUJTEM-UHFFFAOYSA-N
XLogP4.45
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(5-bromothiophene-2-carbonyl)-2,4,5-trimethylfuran-3-carbohydrazide
CID 26784732
2-(5-bromothiophen-2-yl)-1-(3-methylfuran-2-yl)ethanone
CID 104799482
2-(5-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)ethanone
CID 107101557
2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 114967413
1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 116553879
4-(5-bromothiophen-2-yl)-3-methylbutan-2-one
CID 60997090
1-(2-bromophenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 62620833
2-(5-bromothiophen-2-yl)-1-(5-fluoro-2-methylphenyl)ethanone
CID 62622151
2-(5-bromothiophen-2-yl)-1-(2,5-dimethylpyrazol-3-yl)ethanone
CID 105088833
2-(2-methoxyphenyl)-1-(2,4,5-trimethylfuran-3-yl)ethanone
CID 65152945
2-(5-bromothiophen-2-yl)-1-(2,5-dibromophenyl)ethanone
CID 114967419
2-(5-bromothiophen-2-yl)-1-(2,4-dibromophenyl)ethanone
CID 107944363

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone?
The IUPAC name of 2-(5-bromothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone (CID 114967414) is 2-(5-bromothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone is Cc1oc(C)c(C(=O)Cc2ccc(Br)s2)c1C.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone?
The InChIKey is PUSZDMJZZUJTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2S/c1-7-8(2)16-9(3)13(7)11(15)6-10-4-5-12(14)17-10/h4-5H,6H2,1-3H3.
What are the key properties of 2-(5-bromothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone?
2-(5-bromothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone has a molecular weight of 313.22 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone is sourced from PubChem (CID 114967414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).