ethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate

C12H9BrO3S — CID 115072601

IUPACethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C12H9BrO3S/c1-2-16-12(15)11(14)10-5-7-3-4-8(13)6-9(7)17-10/h3-6H,2H2,1H3
InChIKeyGVQWFAYWBFXGSE-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.41
Rot. Bonds3

About ethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate

ethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate (PubChem CID 115072601) has the molecular formula C12H9BrO3S and a molecular weight of 313.17 g/mol. Its IUPAC name is ethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate
PubChem CID115072601
Molecular FormulaC12H9BrO3S
Molecular Weight313.17 g/mol
Exact Mass311.95
IUPAC Nameethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C12H9BrO3S/c1-2-16-12(15)11(14)10-5-7-3-4-8(13)6-9(7)17-10/h3-6H,2H2,1H3
InChIKeyGVQWFAYWBFXGSE-UHFFFAOYSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(6-bromo-1-benzothiophen-2-yl)ethanone
CID 82625549
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
ethyl 6-methoxy-1-benzothiophene-2-carboxylate
CID 11831419
ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate
CID 102764348
1-(6-bromo-1-benzothiophen-2-yl)propan-2-one
CID 82625430
ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate
CID 57443978
methyl 2-(6-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate
CID 115072243
ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate
CID 44605453
butyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate
CID 139559699
ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate
CID 117430307
5-bromo-1-benzothiophene-2-carboxamide
CID 119090366

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate (CID 115072601) is ethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc2ccc(Br)cc2s1.
What is the InChIKey of ethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate?
The InChIKey is GVQWFAYWBFXGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO3S/c1-2-16-12(15)11(14)10-5-7-3-4-8(13)6-9(7)17-10/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate?
ethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate has a molecular weight of 313.17 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate is sourced from PubChem (CID 115072601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).