ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate

C11H8BrClO2S — CID 169494860

IUPACethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(Br)cc(Cl)cc2s1
InChIInChI=1S/C11H8BrClO2S/c1-2-15-11(14)10-5-7-8(12)3-6(13)4-9(7)16-10/h3-5H,2H2,1H3
InChIKeyZPFQSJTURLXXJW-UHFFFAOYSA-N
MW319.61 g/mol
LogP4.49
Rot. Bonds2

About ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate

ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate (PubChem CID 169494860) has the molecular formula C11H8BrClO2S and a molecular weight of 319.61 g/mol. Its IUPAC name is ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate
PubChem CID169494860
Molecular FormulaC11H8BrClO2S
Molecular Weight319.61 g/mol
Exact Mass317.91
IUPAC Nameethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(Br)cc(Cl)cc2s1
InChIInChI=1S/C11H8BrClO2S/c1-2-15-11(14)10-5-7-8(12)3-6(13)4-9(7)16-10/h3-5H,2H2,1H3
InChIKeyZPFQSJTURLXXJW-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.61
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-bromo-6-chloro-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

Related Compounds

diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate
CID 67185420
ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804
ethyl 3-bromo-5-chloro-2-ethoxybenzoate
CID 50880228
ethyl 2-bromo-4,6-dichlorobenzoate
CID 165358373
ethyl 2-(2,6-dibromo-4-chlorophenyl)acetate
CID 171033814
ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate
CID 164891172
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764
ethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate
CID 22142188
ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate
CID 10625881
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
ethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate
CID 102281908

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate (CID 169494860) is ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2c(Br)cc(Cl)cc2s1.
What is the InChIKey of ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is ZPFQSJTURLXXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClO2S/c1-2-15-11(14)10-5-7-8(12)3-6(13)4-9(7)16-10/h3-5H,2H2,1H3.
What are the key properties of ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate?
ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 319.61 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 169494860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).