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

C7H7BrO2S — CID 2795489

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

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

methyl 5-bromo-4-methylthiophene-2-carboxylate (PubChem CID 2795489) has the molecular formula C7H7BrO2S and a molecular weight of 235.10 g/mol. Its IUPAC name is methyl 5-bromo-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-methylthiophene-2-carboxylate
PubChem CID2795489
Molecular FormulaC7H7BrO2S
Molecular Weight235.10 g/mol
Exact Mass233.94
IUPAC Namemethyl 5-bromo-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C7H7BrO2S/c1-4-3-5(7(9)10-2)11-6(4)8/h3H,1-2H3
InChIKeyRJWZFHRMQRWEIH-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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-methylthiophene-2-carboxylate (CID 2795489) is methyl 5-bromo-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-methylthiophene-2-carboxylate is COC(=O)c1cc(C)c(Br)s1.
What is the InChIKey of methyl 5-bromo-4-methylthiophene-2-carboxylate?
The InChIKey is RJWZFHRMQRWEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2S/c1-4-3-5(7(9)10-2)11-6(4)8/h3H,1-2H3.
What are the key properties of methyl 5-bromo-4-methylthiophene-2-carboxylate?
methyl 5-bromo-4-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 5-bromo-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 2795489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).