methyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate

C12H11BrO4S — CID 135380507

IUPACmethyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate
SMILESCOCOc1cc2sc(C(=O)OC)cc2cc1Br
InChIInChI=1S/C12H11BrO4S/c1-15-6-17-9-5-10-7(3-8(9)13)4-11(18-10)12(14)16-2/h3-5H,6H2,1-2H3
InChIKeyWOCFEFJYDIVURD-UHFFFAOYSA-N
MW331.19 g/mol
LogP3.43
Rot. Bonds4

About methyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate

methyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate (PubChem CID 135380507) has the molecular formula C12H11BrO4S and a molecular weight of 331.19 g/mol. Its IUPAC name is methyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate
PubChem CID135380507
Molecular FormulaC12H11BrO4S
Molecular Weight331.19 g/mol
Exact Mass329.96
IUPAC Namemethyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate
SMILESCOCOc1cc2sc(C(=O)OC)cc2cc1Br
InChIInChI=1S/C12H11BrO4S/c1-15-6-17-9-5-10-7(3-8(9)13)4-11(18-10)12(14)16-2/h3-5H,6H2,1-2H3
InChIKeyWOCFEFJYDIVURD-UHFFFAOYSA-N
XLogP3.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-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 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate (CID 135380507) is methyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate is COCOc1cc2sc(C(=O)OC)cc2cc1Br.
What is the InChIKey of methyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate?
The InChIKey is WOCFEFJYDIVURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4S/c1-15-6-17-9-5-10-7(3-8(9)13)4-11(18-10)12(14)16-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate?
methyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate has a molecular weight of 331.19 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 135380507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).