ethyl 5-bromo-4-oxo-6,7-dihydro-1-benzothiophene-5-carboxylate

C11H11BrO3S — CID 59051960

IUPACethyl 5-bromo-4-oxo-6,7-dihydro-1-benzothiophene-5-carboxylate
SMILESCCOC(=O)C1(Br)CCc2sccc2C1=O
InChIInChI=1S/C11H11BrO3S/c1-2-15-10(14)11(12)5-3-8-7(9(11)13)4-6-16-8/h4,6H,2-3,5H2,1H3
InChIKeyGLJPAJXIGFRBDG-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.57
Rot. Bonds2

About ethyl 5-bromo-4-oxo-6,7-dihydro-1-benzothiophene-5-carboxylate

ethyl 5-bromo-4-oxo-6,7-dihydro-1-benzothiophene-5-carboxylate (PubChem CID 59051960) has the molecular formula C11H11BrO3S and a molecular weight of 303.18 g/mol. Its IUPAC name is ethyl 5-bromo-4-oxo-6,7-dihydro-1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-oxo-6,7-dihydro-1-benzothiophene-5-carboxylate
PubChem CID59051960
Molecular FormulaC11H11BrO3S
Molecular Weight303.18 g/mol
Exact Mass301.96
IUPAC Nameethyl 5-bromo-4-oxo-6,7-dihydro-1-benzothiophene-5-carboxylate
SMILESCCOC(=O)C1(Br)CCc2sccc2C1=O
InChIInChI=1S/C11H11BrO3S/c1-2-15-10(14)11(12)5-3-8-7(9(11)13)4-6-16-8/h4,6H,2-3,5H2,1H3
InChIKeyGLJPAJXIGFRBDG-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101498334
ethyl 6-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63632055
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl N-(5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N-methylcarbamate
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CID 10977069
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CID 10445323

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-oxo-6,7-dihydro-1-benzothiophene-5-carboxylate?
The IUPAC name of ethyl 5-bromo-4-oxo-6,7-dihydro-1-benzothiophene-5-carboxylate (CID 59051960) is ethyl 5-bromo-4-oxo-6,7-dihydro-1-benzothiophene-5-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-oxo-6,7-dihydro-1-benzothiophene-5-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-oxo-6,7-dihydro-1-benzothiophene-5-carboxylate is CCOC(=O)C1(Br)CCc2sccc2C1=O.
What is the InChIKey of ethyl 5-bromo-4-oxo-6,7-dihydro-1-benzothiophene-5-carboxylate?
The InChIKey is GLJPAJXIGFRBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3S/c1-2-15-10(14)11(12)5-3-8-7(9(11)13)4-6-16-8/h4,6H,2-3,5H2,1H3.
What are the key properties of ethyl 5-bromo-4-oxo-6,7-dihydro-1-benzothiophene-5-carboxylate?
ethyl 5-bromo-4-oxo-6,7-dihydro-1-benzothiophene-5-carboxylate has a molecular weight of 303.18 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-oxo-6,7-dihydro-1-benzothiophene-5-carboxylate is sourced from PubChem (CID 59051960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).