ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate

C13H15FO3S — CID 134959490

IUPACethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate
SMILESC=CC(c1cccs1)C(F)(C(C)=O)C(=O)OCC
InChIInChI=1S/C13H15FO3S/c1-4-10(11-7-6-8-18-11)13(14,9(3)15)12(16)17-5-2/h4,6-8,10H,1,5H2,2-3H3
InChIKeyMVHCUEPTWFVDLM-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.88
Rot. Bonds6

About ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate

ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate (PubChem CID 134959490) has the molecular formula C13H15FO3S and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate
PubChem CID134959490
Molecular FormulaC13H15FO3S
Molecular Weight270.32 g/mol
Exact Mass270.07
IUPAC Nameethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate
SMILESC=CC(c1cccs1)C(F)(C(C)=O)C(=O)OCC
InChIInChI=1S/C13H15FO3S/c1-4-10(11-7-6-8-18-11)13(14,9(3)15)12(16)17-5-2/h4,6-8,10H,1,5H2,2-3H3
InChIKeyMVHCUEPTWFVDLM-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-oxo-3-(thiophen-2-yl)propanoate
CID 255159
Ethyl 3-oxo-5-(thiophen-2-yl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-2-carboxylate
CID 4341559
Ethyl 6-(2-methylphenyl)-2-oxo-4-(thiophen-2-YL)cyclohex-3-ene-1-carboxylate
CID 3548972
Ethyl 6-(4-fluorophenyl)-2-oxo-4-(thiophen-2-YL)cyclohex-3-ene-1-carboxylate
CID 3153501
Dimethyl 2-(thiophen-2-ylmethyl)malonate
CID 14425092
Ethyl 2-carboxy-3-(2-thienyl)propionate
CID 14952883
Ethyl 3-oxo-4-(thiophen-2-yl)butanoate
CID 23033667
Ethyl 2-fluoro-3-oxo-3-(thiophen-2-yl)propanoate
CID 44126999
2(3H)-Furanone, dihydro-4-(2-thienylcarbonyl)-
CID 2801357
Ethyl 6-(3-fluorophenyl)-2-oxo-4-(thiophen-2-yl)cyclohex-3-ene-1-carboxylate
CID 4587042
3-Oxo-2-(thiophene-2-carbonyl)butyric acid methyl ester
CID 2760274
cis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate
CID 102131962

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate?
The IUPAC name of ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate (CID 134959490) is ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate?
The canonical SMILES for ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate is C=CC(c1cccs1)C(F)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate?
The InChIKey is MVHCUEPTWFVDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3S/c1-4-10(11-7-6-8-18-11)13(14,9(3)15)12(16)17-5-2/h4,6-8,10H,1,5H2,2-3H3.
What are the key properties of ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate?
ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate has a molecular weight of 270.32 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate is sourced from PubChem (CID 134959490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).