methyl 4-bromo-3-methoxythiophene-2-carboxylate

C7H7BrO3S — CID 2736824

IUPACmethyl 4-bromo-3-methoxythiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1OC
InChIInChI=1S/C7H7BrO3S/c1-10-5-4(8)3-12-6(5)7(9)11-2/h3H,1-2H3
InChIKeyAAUKODCGPDBXCN-UHFFFAOYSA-N
MW251.10 g/mol
LogP2.31
Rot. Bonds2

About methyl 4-bromo-3-methoxythiophene-2-carboxylate

methyl 4-bromo-3-methoxythiophene-2-carboxylate (PubChem CID 2736824) has the molecular formula C7H7BrO3S and a molecular weight of 251.10 g/mol. Its IUPAC name is methyl 4-bromo-3-methoxythiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-methoxythiophene-2-carboxylate
PubChem CID2736824
Molecular FormulaC7H7BrO3S
Molecular Weight251.10 g/mol
Exact Mass249.93
IUPAC Namemethyl 4-bromo-3-methoxythiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1OC
InChIInChI=1S/C7H7BrO3S/c1-10-5-4(8)3-12-6(5)7(9)11-2/h3H,1-2H3
InChIKeyAAUKODCGPDBXCN-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.10
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-methoxythiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-methoxythiophene-2-carboxylate (CID 2736824) is methyl 4-bromo-3-methoxythiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-methoxythiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-methoxythiophene-2-carboxylate is COC(=O)c1scc(Br)c1OC.
What is the InChIKey of methyl 4-bromo-3-methoxythiophene-2-carboxylate?
The InChIKey is AAUKODCGPDBXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO3S/c1-10-5-4(8)3-12-6(5)7(9)11-2/h3H,1-2H3.
What are the key properties of methyl 4-bromo-3-methoxythiophene-2-carboxylate?
methyl 4-bromo-3-methoxythiophene-2-carboxylate has a molecular weight of 251.10 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-methoxythiophene-2-carboxylate is sourced from PubChem (CID 2736824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).