methyl 2-acetylthiophene-3-carboxylate

C8H8O3S — CID 13447179

IUPACmethyl 2-acetylthiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1C(C)=O
InChIInChI=1S/C8H8O3S/c1-5(9)7-6(3-4-12-7)8(10)11-2/h3-4H,1-2H3
InChIKeyAAFIGPPBKHSHQY-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.74
Rot. Bonds2

About methyl 2-acetylthiophene-3-carboxylate

methyl 2-acetylthiophene-3-carboxylate (PubChem CID 13447179) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is methyl 2-acetylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetylthiophene-3-carboxylate
PubChem CID13447179
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Namemethyl 2-acetylthiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1C(C)=O
InChIInChI=1S/C8H8O3S/c1-5(9)7-6(3-4-12-7)8(10)11-2/h3-4H,1-2H3
InChIKeyAAFIGPPBKHSHQY-UHFFFAOYSA-N
XLogP1.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-acetylthiophen-3-yl)ethanone
CID 69091147
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
methyl 3-(trideuteriomethyl)thiophene-2-carboxylate
CID 155662295
methyl 2-ethylthiophene-3-carboxylate
CID 13099127
methyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate
CID 20678897
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 2-methylsulfonylthiophene-3-carboxylate
CID 166260160
3-acetylthiophene-2-carboxylic acid
CID 818927
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
methyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate
CID 18399622
dimethyl thiophene-3,4-dicarboxylate
CID 58401193
methyl 3-(5-acetylfuran-2-yl)thiophene-2-carboxylate
CID 2739697

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetylthiophene-3-carboxylate?
The IUPAC name of methyl 2-acetylthiophene-3-carboxylate (CID 13447179) is methyl 2-acetylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-acetylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-acetylthiophene-3-carboxylate is COC(=O)c1ccsc1C(C)=O.
What is the InChIKey of methyl 2-acetylthiophene-3-carboxylate?
The InChIKey is AAFIGPPBKHSHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c1-5(9)7-6(3-4-12-7)8(10)11-2/h3-4H,1-2H3.
What are the key properties of methyl 2-acetylthiophene-3-carboxylate?
methyl 2-acetylthiophene-3-carboxylate has a molecular weight of 184.22 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetylthiophene-3-carboxylate is sourced from PubChem (CID 13447179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).