ethyl 5-bromo-3-formylthiophene-2-carboxylate

C8H7BrO3S — CID 167407697

IUPACethyl 5-bromo-3-formylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Br)cc1C=O
InChIInChI=1S/C8H7BrO3S/c1-2-12-8(11)7-5(4-10)3-6(9)13-7/h3-4H,2H2,1H3
InChIKeyVGGQFAIUGXUIGZ-UHFFFAOYSA-N
MW263.11 g/mol
LogP2.50
Rot. Bonds3

About ethyl 5-bromo-3-formylthiophene-2-carboxylate

ethyl 5-bromo-3-formylthiophene-2-carboxylate (PubChem CID 167407697) has the molecular formula C8H7BrO3S and a molecular weight of 263.11 g/mol. Its IUPAC name is ethyl 5-bromo-3-formylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-formylthiophene-2-carboxylate
PubChem CID167407697
Molecular FormulaC8H7BrO3S
Molecular Weight263.11 g/mol
Exact Mass261.93
IUPAC Nameethyl 5-bromo-3-formylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Br)cc1C=O
InChIInChI=1S/C8H7BrO3S/c1-2-12-8(11)7-5(4-10)3-6(9)13-7/h3-4H,2H2,1H3
InChIKeyVGGQFAIUGXUIGZ-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-bromo-3-formylthiophene-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

ethyl 5-formyl-3-methylthiophene-2-carboxylate
CID 165454196
ethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate
CID 165449475
ethyl 4,5-diformylthiophene-2-carboxylate
CID 122375809
ethyl 4-bromo-2-chloro-5-formylbenzoate
CID 171006696
ethyl 4-bromo-2-formyl-5-methylbenzoate
CID 171010216
ethyl 2-bromo-6-formyl-4-methylbenzoate
CID 171010410
ethyl 3-amino-5-ethylsulfanylthiophene-2-carboxylate
CID 103417485
ethyl 5-bromothieno[2,3-b]thiophene-2-carboxylate
CID 133055284
ethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate
CID 119054214
ethyl 3-(5-bromo-3-ethylthiophen-2-yl)-3-oxopropanoate
CID 70943327
ethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 90349443
ethyl 2-amino-4-formyl-1,3-thiazole-5-carboxylate
CID 59864685

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-formylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-formylthiophene-2-carboxylate (CID 167407697) is ethyl 5-bromo-3-formylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-formylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-formylthiophene-2-carboxylate is CCOC(=O)c1sc(Br)cc1C=O.
What is the InChIKey of ethyl 5-bromo-3-formylthiophene-2-carboxylate?
The InChIKey is VGGQFAIUGXUIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3S/c1-2-12-8(11)7-5(4-10)3-6(9)13-7/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-bromo-3-formylthiophene-2-carboxylate?
ethyl 5-bromo-3-formylthiophene-2-carboxylate has a molecular weight of 263.11 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-formylthiophene-2-carboxylate is sourced from PubChem (CID 167407697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).