ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate

C8H7BrO3S — CID 2736376

IUPACethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(Br)s1
InChIInChI=1S/C8H7BrO3S/c1-2-12-8(11)7(10)5-3-4-6(9)13-5/h3-4H,2H2,1H3
InChIKeyPMBGHMBDWGNJJE-UHFFFAOYSA-N
MW263.11 g/mol
LogP2.26
Rot. Bonds3

About ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate

ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate (PubChem CID 2736376) has the molecular formula C8H7BrO3S and a molecular weight of 263.11 g/mol. Its IUPAC name is ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate
PubChem CID2736376
Molecular FormulaC8H7BrO3S
Molecular Weight263.11 g/mol
Exact Mass261.93
IUPAC Nameethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(Br)s1
InChIInChI=1S/C8H7BrO3S/c1-2-12-8(11)7(10)5-3-4-6(9)13-5/h3-4H,2H2,1H3
InChIKeyPMBGHMBDWGNJJE-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate (CID 2736376) is ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(Br)s1.
What is the InChIKey of ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate?
The InChIKey is PMBGHMBDWGNJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3S/c1-2-12-8(11)7(10)5-3-4-6(9)13-5/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate?
ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate has a molecular weight of 263.11 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate is sourced from PubChem (CID 2736376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).