tert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate

C19H21FO3S — CID 18182763

IUPACtert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate
SMILESCC(C)(C)OC(=O)C(CCC(=O)c1cccs1)c1ccc(F)cc1
InChIInChI=1S/C19H21FO3S/c1-19(2,3)23-18(22)15(13-6-8-14(20)9-7-13)10-11-16(21)17-5-4-12-24-17/h4-9,12,15H,10-11H2,1-3H3
InChIKeyRMEOJEZDNTUYHE-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.98
Rot. Bonds6

About tert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate

tert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate (PubChem CID 18182763) has the molecular formula C19H21FO3S and a molecular weight of 348.44 g/mol. Its IUPAC name is tert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate
PubChem CID18182763
Molecular FormulaC19H21FO3S
Molecular Weight348.44 g/mol
Exact Mass348.12
IUPAC Nametert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate
SMILESCC(C)(C)OC(=O)C(CCC(=O)c1cccs1)c1ccc(F)cc1
InChIInChI=1S/C19H21FO3S/c1-19(2,3)23-18(22)15(13-6-8-14(20)9-7-13)10-11-16(21)17-5-4-12-24-17/h4-9,12,15H,10-11H2,1-3H3
InChIKeyRMEOJEZDNTUYHE-UHFFFAOYSA-N
XLogP4.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate 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 tert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate?
The IUPAC name of tert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate (CID 18182763) is tert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate.
What is the SMILES notation for tert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate?
The canonical SMILES for tert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate is CC(C)(C)OC(=O)C(CCC(=O)c1cccs1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate?
The InChIKey is RMEOJEZDNTUYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO3S/c1-19(2,3)23-18(22)15(13-6-8-14(20)9-7-13)10-11-16(21)17-5-4-12-24-17/h4-9,12,15H,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate?
tert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate has a molecular weight of 348.44 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate is sourced from PubChem (CID 18182763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).