ethyl 7-bromo-1-benzothiophene-2-carboxylate

C11H9BrO2S — CID 71695295

IUPACethyl 7-bromo-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cccc(Br)c2s1
InChIInChI=1S/C11H9BrO2S/c1-2-14-11(13)9-6-7-4-3-5-8(12)10(7)15-9/h3-6H,2H2,1H3
InChIKeyQMDPVCJTYPUFDS-UHFFFAOYSA-N
MW285.16 g/mol
LogP3.84
Rot. Bonds2

About ethyl 7-bromo-1-benzothiophene-2-carboxylate

ethyl 7-bromo-1-benzothiophene-2-carboxylate (PubChem CID 71695295) has the molecular formula C11H9BrO2S and a molecular weight of 285.16 g/mol. Its IUPAC name is ethyl 7-bromo-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-1-benzothiophene-2-carboxylate
PubChem CID71695295
Molecular FormulaC11H9BrO2S
Molecular Weight285.16 g/mol
Exact Mass283.95
IUPAC Nameethyl 7-bromo-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cccc(Br)c2s1
InChIInChI=1S/C11H9BrO2S/c1-2-14-11(13)9-6-7-4-3-5-8(12)10(7)15-9/h3-6H,2H2,1H3
InChIKeyQMDPVCJTYPUFDS-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 51063894
ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate
CID 142574206
ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
CID 14770247
ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate
CID 67185420
ethyl 5-bromothieno[2,3-b]thiophene-2-carboxylate
CID 133055284
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate
CID 158313823
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764
7-bromo-N'-hydroxy-1-benzothiophene-2-carboximidamide
CID 118056521
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate
CID 101190643

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 7-bromo-1-benzothiophene-2-carboxylate (CID 71695295) is ethyl 7-bromo-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cccc(Br)c2s1.
What is the InChIKey of ethyl 7-bromo-1-benzothiophene-2-carboxylate?
The InChIKey is QMDPVCJTYPUFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO2S/c1-2-14-11(13)9-6-7-4-3-5-8(12)10(7)15-9/h3-6H,2H2,1H3.
What are the key properties of ethyl 7-bromo-1-benzothiophene-2-carboxylate?
ethyl 7-bromo-1-benzothiophene-2-carboxylate has a molecular weight of 285.16 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 71695295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).