methyl 4-bromo-5-methylthiophene-2-carboxylate

C7H7BrO2S — CID 18536848

IUPACmethyl 4-bromo-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(C)s1
InChIInChI=1S/C7H7BrO2S/c1-4-5(8)3-6(11-4)7(9)10-2/h3H,1-2H3
InChIKeyHTUJLTFSPCLOCX-UHFFFAOYSA-N
MW235.10 g/mol
LogP2.61
Rot. Bonds1

About methyl 4-bromo-5-methylthiophene-2-carboxylate

methyl 4-bromo-5-methylthiophene-2-carboxylate (PubChem CID 18536848) has the molecular formula C7H7BrO2S and a molecular weight of 235.10 g/mol. Its IUPAC name is methyl 4-bromo-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-methylthiophene-2-carboxylate
PubChem CID18536848
Molecular FormulaC7H7BrO2S
Molecular Weight235.10 g/mol
Exact Mass233.94
IUPAC Namemethyl 4-bromo-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(C)s1
InChIInChI=1S/C7H7BrO2S/c1-4-5(8)3-6(11-4)7(9)10-2/h3H,1-2H3
InChIKeyHTUJLTFSPCLOCX-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-bromo-5-methylthiophene-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-5-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-methylthiophene-2-carboxylate (CID 18536848) is methyl 4-bromo-5-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-methylthiophene-2-carboxylate is COC(=O)c1cc(Br)c(C)s1.
What is the InChIKey of methyl 4-bromo-5-methylthiophene-2-carboxylate?
The InChIKey is HTUJLTFSPCLOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2S/c1-4-5(8)3-6(11-4)7(9)10-2/h3H,1-2H3.
What are the key properties of methyl 4-bromo-5-methylthiophene-2-carboxylate?
methyl 4-bromo-5-methylthiophene-2-carboxylate has a molecular weight of 235.10 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 18536848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).