ethyl 4-bromo-5-(4-fluorophenyl)thiophene-2-carboxylate

C13H10BrFO2S — CID 68709225

IUPACethyl 4-bromo-5-(4-fluorophenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(Br)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C13H10BrFO2S/c1-2-17-13(16)11-7-10(14)12(18-11)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3
InChIKeyCDKAQYJLOIRKTB-UHFFFAOYSA-N
MW329.19 g/mol
LogP4.49
Rot. Bonds3

About ethyl 4-bromo-5-(4-fluorophenyl)thiophene-2-carboxylate

ethyl 4-bromo-5-(4-fluorophenyl)thiophene-2-carboxylate (PubChem CID 68709225) has the molecular formula C13H10BrFO2S and a molecular weight of 329.19 g/mol. Its IUPAC name is ethyl 4-bromo-5-(4-fluorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-(4-fluorophenyl)thiophene-2-carboxylate
PubChem CID68709225
Molecular FormulaC13H10BrFO2S
Molecular Weight329.19 g/mol
Exact Mass327.96
IUPAC Nameethyl 4-bromo-5-(4-fluorophenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(Br)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C13H10BrFO2S/c1-2-17-13(16)11-7-10(14)12(18-11)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3
InChIKeyCDKAQYJLOIRKTB-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-bromo-5-(4-fluorophenyl)thiophene-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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-(4-fluorophenyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 4-bromo-5-(4-fluorophenyl)thiophene-2-carboxylate (CID 68709225) is ethyl 4-bromo-5-(4-fluorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-(4-fluorophenyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-(4-fluorophenyl)thiophene-2-carboxylate is CCOC(=O)c1cc(Br)c(-c2ccc(F)cc2)s1.
What is the InChIKey of ethyl 4-bromo-5-(4-fluorophenyl)thiophene-2-carboxylate?
The InChIKey is CDKAQYJLOIRKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFO2S/c1-2-17-13(16)11-7-10(14)12(18-11)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 4-bromo-5-(4-fluorophenyl)thiophene-2-carboxylate?
ethyl 4-bromo-5-(4-fluorophenyl)thiophene-2-carboxylate has a molecular weight of 329.19 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-(4-fluorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 68709225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).