4-bromo-3,5-dimethoxythiophene-2-carboxylate

C7H6BrO4S- — CID 138106546

IUPAC4-bromo-3,5-dimethoxythiophene-2-carboxylate
SMILESCOc1sc(C(=O)[O-])c(OC)c1Br
InChIInChI=1S/C7H7BrO4S/c1-11-4-3(8)7(12-2)13-5(4)6(9)10/h1-2H3,(H,9,10)/p-1
InChIKeyWGYAOSNLHPVCGH-UHFFFAOYSA-M
MW266.09 g/mol
LogP0.89
Rot. Bonds3

About 4-bromo-3,5-dimethoxythiophene-2-carboxylate

4-bromo-3,5-dimethoxythiophene-2-carboxylate (PubChem CID 138106546) has the molecular formula C7H6BrO4S- and a molecular weight of 266.09 g/mol. Its IUPAC name is 4-bromo-3,5-dimethoxythiophene-2-carboxylate.

Molecular Properties

Compound Name4-bromo-3,5-dimethoxythiophene-2-carboxylate
PubChem CID138106546
Molecular FormulaC7H6BrO4S-
Molecular Weight266.09 g/mol
Exact Mass264.92
IUPAC Name4-bromo-3,5-dimethoxythiophene-2-carboxylate
SMILESCOc1sc(C(=O)[O-])c(OC)c1Br
InChIInChI=1S/C7H7BrO4S/c1-11-4-3(8)7(12-2)13-5(4)6(9)10/h1-2H3,(H,9,10)/p-1
InChIKeyWGYAOSNLHPVCGH-UHFFFAOYSA-M
XLogP0.89
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethoxythiophene-2-carboxylate?
The IUPAC name of 4-bromo-3,5-dimethoxythiophene-2-carboxylate (CID 138106546) is 4-bromo-3,5-dimethoxythiophene-2-carboxylate.
What is the SMILES notation for 4-bromo-3,5-dimethoxythiophene-2-carboxylate?
The canonical SMILES for 4-bromo-3,5-dimethoxythiophene-2-carboxylate is COc1sc(C(=O)[O-])c(OC)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethoxythiophene-2-carboxylate?
The InChIKey is WGYAOSNLHPVCGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7BrO4S/c1-11-4-3(8)7(12-2)13-5(4)6(9)10/h1-2H3,(H,9,10)/p-1.
What are the key properties of 4-bromo-3,5-dimethoxythiophene-2-carboxylate?
4-bromo-3,5-dimethoxythiophene-2-carboxylate has a molecular weight of 266.09 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethoxythiophene-2-carboxylate is sourced from PubChem (CID 138106546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).