ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate

C12H18O2S — CID 71006183

IUPACethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)sc(C)c1C
InChIInChI=1S/C12H18O2S/c1-6-14-12(13)10-8(4)9(5)15-11(10)7(2)3/h7H,6H2,1-5H3
InChIKeyZJLRWUHKZWWQMH-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.67
Rot. Bonds3

About ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate

ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate (PubChem CID 71006183) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate
PubChem CID71006183
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Nameethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)sc(C)c1C
InChIInChI=1S/C12H18O2S/c1-6-14-12(13)10-8(4)9(5)15-11(10)7(2)3/h7H,6H2,1-5H3
InChIKeyZJLRWUHKZWWQMH-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4,5-dimethyl-2-[(2-propan-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 47423553
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 43403954
ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 81086577
ethyl 4,5-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 2165807
ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 97305660
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957
ethyl 4,5-dimethyl-2-(2-methylpropylsulfamoylamino)thiophene-3-carboxylate
CID 114816277
ethyl 2-(difluoromethylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 43624158
ethyl 2-[[(2R)-2-aminopentanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 107569334
methyl 2-[(3-methoxy-2-methyl-3-oxopropyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 82316826
ethyl 4,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylate
CID 903505

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate (CID 71006183) is ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(C(C)C)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate?
The InChIKey is ZJLRWUHKZWWQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-6-14-12(13)10-8(4)9(5)15-11(10)7(2)3/h7H,6H2,1-5H3.
What are the key properties of ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate has a molecular weight of 226.34 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 71006183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).