phenacyl 4-oxo-4-thiophen-2-ylbutanoate

C16H14O4S — CID 2357917

IUPACphenacyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCC(=O)c1ccccc1
InChIInChI=1S/C16H14O4S/c17-13(15-7-4-10-21-15)8-9-16(19)20-11-14(18)12-5-2-1-3-6-12/h1-7,10H,8-9,11H2
InChIKeyPRUGYABZNYFQLC-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.14
Rot. Bonds7

About phenacyl 4-oxo-4-thiophen-2-ylbutanoate

phenacyl 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2357917) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is phenacyl 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Namephenacyl 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2357917
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Namephenacyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCC(=O)c1ccccc1
InChIInChI=1S/C16H14O4S/c17-13(15-7-4-10-21-15)8-9-16(19)20-11-14(18)12-5-2-1-3-6-12/h1-7,10H,8-9,11H2
InChIKeyPRUGYABZNYFQLC-UHFFFAOYSA-N
XLogP3.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenacyl 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of phenacyl 4-oxo-4-thiophen-2-ylbutanoate (CID 2357917) is phenacyl 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for phenacyl 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for phenacyl 4-oxo-4-thiophen-2-ylbutanoate is O=C(CCC(=O)c1cccs1)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is PRUGYABZNYFQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c17-13(15-7-4-10-21-15)8-9-16(19)20-11-14(18)12-5-2-1-3-6-12/h1-7,10H,8-9,11H2.
What are the key properties of phenacyl 4-oxo-4-thiophen-2-ylbutanoate?
phenacyl 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 302.35 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2357917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).