[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate

C15H12BrFO3S — CID 24500968

IUPAC[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Br)cc2F)c(C)s1
InChIInChI=1S/C15H12BrFO3S/c1-8-5-12(9(2)21-8)14(18)7-20-15(19)11-4-3-10(16)6-13(11)17/h3-6H,7H2,1-2H3
InChIKeyREPQWGJYAJTYRA-UHFFFAOYSA-N
MW371.23 g/mol
LogP4.31
Rot. Bonds4

About [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate (PubChem CID 24500968) has the molecular formula C15H12BrFO3S and a molecular weight of 371.23 g/mol. Its IUPAC name is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
PubChem CID24500968
Molecular FormulaC15H12BrFO3S
Molecular Weight371.23 g/mol
Exact Mass369.97
IUPAC Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Br)cc2F)c(C)s1
InChIInChI=1S/C15H12BrFO3S/c1-8-5-12(9(2)21-8)14(18)7-20-15(19)11-4-3-10(16)6-13(11)17/h3-6H,7H2,1-2H3
InChIKeyREPQWGJYAJTYRA-UHFFFAOYSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate 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 [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate (CID 24500968) is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate is Cc1cc(C(=O)COC(=O)c2ccc(Br)cc2F)c(C)s1.
What is the InChIKey of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The InChIKey is REPQWGJYAJTYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO3S/c1-8-5-12(9(2)21-8)14(18)7-20-15(19)11-4-3-10(16)6-13(11)17/h3-6H,7H2,1-2H3.
What are the key properties of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate has a molecular weight of 371.23 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 24500968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).