ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate

C11H8BrFO2S — CID 142574206

IUPACethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(Br)c(F)c2s1
InChIInChI=1S/C11H8BrFO2S/c1-2-15-11(14)8-5-6-3-4-7(12)9(13)10(6)16-8/h3-5H,2H2,1H3
InChIKeyOYDFCMBBCKQBHI-UHFFFAOYSA-N
MW303.15 g/mol
LogP3.98
Rot. Bonds2

About ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate

ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 142574206) has the molecular formula C11H8BrFO2S and a molecular weight of 303.15 g/mol. Its IUPAC name is ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate
PubChem CID142574206
Molecular FormulaC11H8BrFO2S
Molecular Weight303.15 g/mol
Exact Mass301.94
IUPAC Nameethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(Br)c(F)c2s1
InChIInChI=1S/C11H8BrFO2S/c1-2-15-11(14)8-5-6-3-4-7(12)9(13)10(6)16-8/h3-5H,2H2,1H3
InChIKeyOYDFCMBBCKQBHI-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 7-bromo-1-benzothiophene-2-carboxylate
CID 71695295
ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
CID 14770247
ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate
CID 67185420
ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 51063894
ethyl 5-bromothieno[2,3-b]thiophene-2-carboxylate
CID 133055284
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
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
ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate
CID 166074309
methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate
CID 121413713
ethyl 6-methoxy-1-benzothiophene-2-carboxylate
CID 11831419

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate (CID 142574206) is ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2ccc(Br)c(F)c2s1.
What is the InChIKey of ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is OYDFCMBBCKQBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFO2S/c1-2-15-11(14)8-5-6-3-4-7(12)9(13)10(6)16-8/h3-5H,2H2,1H3.
What are the key properties of ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate?
ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 303.15 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 142574206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).