methyl 2-bromo-4,5-dimethylthiophene-3-carboxylate

C8H9BrO2S — CID 67812748

IUPACmethyl 2-bromo-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(Br)sc(C)c1C
InChIInChI=1S/C8H9BrO2S/c1-4-5(2)12-7(9)6(4)8(10)11-3/h1-3H3
InChIKeyQDPUOXFZEKRPQG-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.91
Rot. Bonds1

About methyl 2-bromo-4,5-dimethylthiophene-3-carboxylate

methyl 2-bromo-4,5-dimethylthiophene-3-carboxylate (PubChem CID 67812748) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is methyl 2-bromo-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-4,5-dimethylthiophene-3-carboxylate
PubChem CID67812748
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Namemethyl 2-bromo-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(Br)sc(C)c1C
InChIInChI=1S/C8H9BrO2S/c1-4-5(2)12-7(9)6(4)8(10)11-3/h1-3H3
InChIKeyQDPUOXFZEKRPQG-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Thiophenecarboxylic acid, 4,5-dimethyl-, methyl ester
CID 639782
Methyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 10540329
Methyl 5-bromo-4-methylthiophene-2-carboxylate
CID 2795489
Methyl 3-bromo-4-methylthiophene-2-carboxylate
CID 2808193
2-Bromo-4,5-dimethylthiophene-3-carboxylic acid
CID 11128264
Ethyl 2-bromo-4,5-dimethylthiophene-3-carboxylate
CID 18993716
Methyl 2-bromo-5-methylthiophene-3-carboxylate
CID 37818645
4,5-Dibromo-3-methyl-2-thiophenecarboxylic acid
CID 44248130
Methyl 5-bromo-2-methylthiophene-3-carboxylate
CID 57839448
4-Bromo-2,5-dimethylthiophene-3-carboxylic acid
CID 77134617
Ethyl 4,5-dimethylthiophene-3-carboxylate
CID 4559328
ethyl 2-bromo-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylate
CID 130113592

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-bromo-4,5-dimethylthiophene-3-carboxylate (CID 67812748) is methyl 2-bromo-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-bromo-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-bromo-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(Br)sc(C)c1C.
What is the InChIKey of methyl 2-bromo-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is QDPUOXFZEKRPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-4-5(2)12-7(9)6(4)8(10)11-3/h1-3H3.
What are the key properties of methyl 2-bromo-4,5-dimethylthiophene-3-carboxylate?
methyl 2-bromo-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 249.13 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 67812748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).