methyl 5-acetylthiophene-2-carboxylate

C8H8O3S — CID 13156400

IUPACmethyl 5-acetylthiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)=O)s1
InChIInChI=1S/C8H8O3S/c1-5(9)6-3-4-7(12-6)8(10)11-2/h3-4H,1-2H3
InChIKeyZZCGDQGSNGPPBQ-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.74
Rot. Bonds2

About methyl 5-acetylthiophene-2-carboxylate

methyl 5-acetylthiophene-2-carboxylate (PubChem CID 13156400) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is methyl 5-acetylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetylthiophene-2-carboxylate
PubChem CID13156400
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Namemethyl 5-acetylthiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)=O)s1
InChIInChI=1S/C8H8O3S/c1-5(9)6-3-4-7(12-6)8(10)11-2/h3-4H,1-2H3
InChIKeyZZCGDQGSNGPPBQ-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

Methyl thenoate
CID 79340
Ethyl 2-thenoate
CID 76052
2-Thiophenecarboxylic acid, 5-(chloromethyl)-, methyl ester
CID 673658
5-Acetylthiophene-2-carboxylic acid
CID 3742727
5-Ethylthiophene-2-carboxylic acid
CID 588192
Ethyl 5-trifluoroacetyl-2-thenoate
CID 24726843
2-(5-Acetylthiophen-2-yl)acetic acid
CID 16767441
2,5-Thiophenedicarboxylic acid, 2,5-dimethyl ester
CID 598246
5-(Methoxycarbonyl)thiophene-2-carboxylic acid
CID 818352
5-Propylthiophene-2-carboxylic acid
CID 3164314
Methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3549325
Methyl 5-(bromomethyl)thiophene-2-carboxylate
CID 11424851

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetylthiophene-2-carboxylate?
The IUPAC name of methyl 5-acetylthiophene-2-carboxylate (CID 13156400) is methyl 5-acetylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-acetylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-acetylthiophene-2-carboxylate is COC(=O)c1ccc(C(C)=O)s1.
What is the InChIKey of methyl 5-acetylthiophene-2-carboxylate?
The InChIKey is ZZCGDQGSNGPPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c1-5(9)6-3-4-7(12-6)8(10)11-2/h3-4H,1-2H3.
What are the key properties of methyl 5-acetylthiophene-2-carboxylate?
methyl 5-acetylthiophene-2-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 5-acetylthiophene-2-carboxylate is sourced from PubChem (CID 13156400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).