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

C8H9BrO2S — CID 117062900

IUPACmethyl 4-bromo-3,5-dimethylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)c(Br)c1C
InChIInChI=1S/C8H9BrO2S/c1-4-6(9)5(2)12-7(4)8(10)11-3/h1-3H3
InChIKeyMORGOCNGROMTJL-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.91
Rot. Bonds1

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

methyl 4-bromo-3,5-dimethylthiophene-2-carboxylate (PubChem CID 117062900) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is methyl 4-bromo-3,5-dimethylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3,5-dimethylthiophene-2-carboxylate
PubChem CID117062900
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Namemethyl 4-bromo-3,5-dimethylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)c(Br)c1C
InChIInChI=1S/C8H9BrO2S/c1-4-6(9)5(2)12-7(4)8(10)11-3/h1-3H3
InChIKeyMORGOCNGROMTJL-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

Analyze methyl 4-bromo-3,5-dimethylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3,5-dimethylthiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3,5-dimethylthiophene-2-carboxylate (CID 117062900) is methyl 4-bromo-3,5-dimethylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3,5-dimethylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3,5-dimethylthiophene-2-carboxylate is COC(=O)c1sc(C)c(Br)c1C.
What is the InChIKey of methyl 4-bromo-3,5-dimethylthiophene-2-carboxylate?
The InChIKey is MORGOCNGROMTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-4-6(9)5(2)12-7(4)8(10)11-3/h1-3H3.
What are the key properties of methyl 4-bromo-3,5-dimethylthiophene-2-carboxylate?
methyl 4-bromo-3,5-dimethylthiophene-2-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 4-bromo-3,5-dimethylthiophene-2-carboxylate is sourced from PubChem (CID 117062900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).