ethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate

C15H15FO4S — CID 122392929

IUPACethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(F)OC(C)=C(C(C)=O)C1c1cccs1
InChIInChI=1S/C15H15FO4S/c1-4-19-15(18)13-12(10-6-5-7-21-10)11(8(2)17)9(3)20-14(13)16/h5-7,12H,4H2,1-3H3
InChIKeyQZIJABDEBLOHQS-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.47
Rot. Bonds4

About ethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate

ethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate (PubChem CID 122392929) has the molecular formula C15H15FO4S and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
PubChem CID122392929
Molecular FormulaC15H15FO4S
Molecular Weight310.35 g/mol
Exact Mass310.07
IUPAC Nameethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(F)OC(C)=C(C(C)=O)C1c1cccs1
InChIInChI=1S/C15H15FO4S/c1-4-19-15(18)13-12(10-6-5-7-21-10)11(8(2)17)9(3)20-14(13)16/h5-7,12H,4H2,1-3H3
InChIKeyQZIJABDEBLOHQS-UHFFFAOYSA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-4-(3-methyl-2-thienyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 3250009
ethyl 2-amino-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 2858017
methyl 2-amino-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 649942
ethyl 2-amino-7,7-dimethyl-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 3120990
7,7-dimethyl-4-thien-2-yl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione
CID 4918016
ethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 2858178
cis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate
CID 102131962
Ethyl 4-oxo-6-thiophen-2-yl-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
CID 135049940
ethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate
CID 162415928
ethyl 4-(5-ethyl(2-thienyl))-2,7,7-trimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-carboxylate
CID 3879734
Ethyl 5-(2,6-difluorophenyl)-5-oxo-4-thiophen-2-ylpentanoate
CID 142452925
3-[2-[4-(Trifluoromethyl)thiophen-2-yl]ethyl]pyran-2-one
CID 174863580

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate (CID 122392929) is ethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(F)OC(C)=C(C(C)=O)C1c1cccs1.
What is the InChIKey of ethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The InChIKey is QZIJABDEBLOHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO4S/c1-4-19-15(18)13-12(10-6-5-7-21-10)11(8(2)17)9(3)20-14(13)16/h5-7,12H,4H2,1-3H3.
What are the key properties of ethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
ethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 122392929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).