ethyl 4,5-dimethylthiophene-3-carboxylate

C9H12O2S — CID 4559328

IUPACethyl 4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1csc(C)c1C
InChIInChI=1S/C9H12O2S/c1-4-11-9(10)8-5-12-7(3)6(8)2/h5H,4H2,1-3H3
InChIKeyWZFOUUFLVOFLGH-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.54
Rot. Bonds2

About ethyl 4,5-dimethylthiophene-3-carboxylate

ethyl 4,5-dimethylthiophene-3-carboxylate (PubChem CID 4559328) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is ethyl 4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethylthiophene-3-carboxylate
PubChem CID4559328
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Nameethyl 4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1csc(C)c1C
InChIInChI=1S/C9H12O2S/c1-4-11-9(10)8-5-12-7(3)6(8)2/h5H,4H2,1-3H3
InChIKeyWZFOUUFLVOFLGH-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 5-methyl-4-sulfamoylthiophene-3-carboxylate
CID 11299311
Ethyl 2-thenoate
CID 76052
Methyl 3-chloro-4-methylthiophene-2-carboxylate
CID 2777567
Methyl 3-methylthiophene-2-carboxylate
CID 580757
Methyl 4-methylthiophene-2-carboxylate
CID 2777593
Butyl 2-thenoate
CID 91997
Methyl 5-formylthiophene-3-carboxylate
CID 818925
4,5-Dimethylthiophene-3-carboxylic acid
CID 818943
3,4-Dimethylthiophene-2-carboxylic acid
CID 19961023
Methyl 3-formylthiophene-2-carboxylate
CID 255849
4-Ethyl-5-methylthiophene-3-carboxylic acid
CID 3427251
3-Thiophenecarboxylic acid, 4,5-dimethyl-, methyl ester
CID 639782

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethylthiophene-3-carboxylate (CID 4559328) is ethyl 4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1csc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethylthiophene-3-carboxylate?
The InChIKey is WZFOUUFLVOFLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-4-11-9(10)8-5-12-7(3)6(8)2/h5H,4H2,1-3H3.
What are the key properties of ethyl 4,5-dimethylthiophene-3-carboxylate?
ethyl 4,5-dimethylthiophene-3-carboxylate has a molecular weight of 184.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4559328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).