ethyl 3-(4-fluorophenyl)-3-oxo-2-(thiophene-2-carbonylamino)propanoate

C16H14FNO4S — CID 162418411

IUPACethyl 3-(4-fluorophenyl)-3-oxo-2-(thiophene-2-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1cccs1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO4S/c1-2-22-16(21)13(18-15(20)12-4-3-9-23-12)14(19)10-5-7-11(17)8-6-10/h3-9,13H,2H2,1H3,(H,18,20)
InChIKeyBPMNGGJMLZAHJV-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.43
Rot. Bonds6

About ethyl 3-(4-fluorophenyl)-3-oxo-2-(thiophene-2-carbonylamino)propanoate

ethyl 3-(4-fluorophenyl)-3-oxo-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 162418411) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-oxo-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-oxo-2-(thiophene-2-carbonylamino)propanoate
PubChem CID162418411
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Nameethyl 3-(4-fluorophenyl)-3-oxo-2-(thiophene-2-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1cccs1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO4S/c1-2-22-16(21)13(18-15(20)12-4-3-9-23-12)14(19)10-5-7-11(17)8-6-10/h3-9,13H,2H2,1H3,(H,18,20)
InChIKeyBPMNGGJMLZAHJV-UHFFFAOYSA-N
XLogP2.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-(4-fluorophenyl)-3-oxo-2-(thiophene-2-carbonylamino)propanoate 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 ethyl 3-(4-fluorophenyl)-3-oxo-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-oxo-2-(thiophene-2-carbonylamino)propanoate (CID 162418411) is ethyl 3-(4-fluorophenyl)-3-oxo-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-oxo-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-oxo-2-(thiophene-2-carbonylamino)propanoate is CCOC(=O)C(NC(=O)c1cccs1)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-oxo-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is BPMNGGJMLZAHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4S/c1-2-22-16(21)13(18-15(20)12-4-3-9-23-12)14(19)10-5-7-11(17)8-6-10/h3-9,13H,2H2,1H3,(H,18,20).
What are the key properties of ethyl 3-(4-fluorophenyl)-3-oxo-2-(thiophene-2-carbonylamino)propanoate?
ethyl 3-(4-fluorophenyl)-3-oxo-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 335.36 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-3-oxo-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 162418411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).