[2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C17H16O5S — CID 2352477

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCOc1ccc(C(=O)COC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C17H16O5S/c1-21-13-6-4-12(5-7-13)15(19)11-22-17(20)9-8-14(18)16-3-2-10-23-16/h2-7,10H,8-9,11H2,1H3
InChIKeyYXOJAAFKPAHBHT-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.15
Rot. Bonds8

About [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2352477) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2352477
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCOc1ccc(C(=O)COC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C17H16O5S/c1-21-13-6-4-12(5-7-13)15(19)11-22-17(20)9-8-14(18)16-3-2-10-23-16/h2-7,10H,8-9,11H2,1H3
InChIKeyYXOJAAFKPAHBHT-UHFFFAOYSA-N
XLogP3.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate 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-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2352477) is [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is COc1ccc(C(=O)COC(=O)CCC(=O)c2cccs2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is YXOJAAFKPAHBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5S/c1-21-13-6-4-12(5-7-13)15(19)11-22-17(20)9-8-14(18)16-3-2-10-23-16/h2-7,10H,8-9,11H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 332.38 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2352477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).