[2-(3,4-difluorophenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate

C13H7ClF2O3S — CID 9115479

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H7ClF2O3S/c14-12-4-3-11(20-12)13(18)19-6-10(17)7-1-2-8(15)9(16)5-7/h1-5H,6H2
InChIKeyDTVTWTDBXOLZLL-UHFFFAOYSA-N
MW316.71 g/mol
LogP3.72
Rot. Bonds4

About [2-(3,4-difluorophenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate

[2-(3,4-difluorophenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate (PubChem CID 9115479) has the molecular formula C13H7ClF2O3S and a molecular weight of 316.71 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
PubChem CID9115479
Molecular FormulaC13H7ClF2O3S
Molecular Weight316.71 g/mol
Exact Mass315.98
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H7ClF2O3S/c14-12-4-3-11(20-12)13(18)19-6-10(17)7-1-2-8(15)9(16)5-7/h1-5H,6H2
InChIKeyDTVTWTDBXOLZLL-UHFFFAOYSA-N
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-difluorophenyl)-2-oxoethyl] 5-chlorothiophene-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 [2-(3,4-difluorophenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate (CID 9115479) is [2-(3,4-difluorophenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate is O=C(COC(=O)c1ccc(Cl)s1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The InChIKey is DTVTWTDBXOLZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF2O3S/c14-12-4-3-11(20-12)13(18)19-6-10(17)7-1-2-8(15)9(16)5-7/h1-5H,6H2.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate has a molecular weight of 316.71 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 9115479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).