ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate

C11H8BrClO2S — CID 67185420

IUPACethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(Cl)ccc(Br)c2s1
InChIInChI=1S/C11H8BrClO2S/c1-2-15-11(14)9-5-6-8(13)4-3-7(12)10(6)16-9/h3-5H,2H2,1H3
InChIKeyLOWISDQEUYHFPY-UHFFFAOYSA-N
MW319.61 g/mol
LogP4.49
Rot. Bonds2

About ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate

ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate (PubChem CID 67185420) has the molecular formula C11H8BrClO2S and a molecular weight of 319.61 g/mol. Its IUPAC name is ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate
PubChem CID67185420
Molecular FormulaC11H8BrClO2S
Molecular Weight319.61 g/mol
Exact Mass317.91
IUPAC Nameethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(Cl)ccc(Br)c2s1
InChIInChI=1S/C11H8BrClO2S/c1-2-15-11(14)9-5-6-8(13)4-3-7(12)10(6)16-9/h3-5H,2H2,1H3
InChIKeyLOWISDQEUYHFPY-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

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Related Compounds

7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid
CID 67185912
ethyl 7-bromo-1-benzothiophene-2-carboxylate
CID 71695295
ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate
CID 169494860
ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate
CID 142574206
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate
CID 150691192
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764
ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate
CID 11124615
ethyl 5-bromothieno[2,3-b]thiophene-2-carboxylate
CID 133055284
ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
CID 14770247
diethyl 5-aminothiophene-2,4-dicarboxylate
CID 4082907

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate (CID 67185420) is ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2c(Cl)ccc(Br)c2s1.
What is the InChIKey of ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is LOWISDQEUYHFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClO2S/c1-2-15-11(14)9-5-6-8(13)4-3-7(12)10(6)16-9/h3-5H,2H2,1H3.
What are the key properties of ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate?
ethyl 7-bromo-4-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 7-bromo-4-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 67185420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).