ethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate

C12H14O3S — CID 58539987

IUPACethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)CC(C)(C)C2=O
InChIInChI=1S/C12H14O3S/c1-4-15-11(14)8-5-7-9(16-8)6-12(2,3)10(7)13/h5H,4,6H2,1-3H3
InChIKeyAMURQWSIELJOGE-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.69
Rot. Bonds2

About ethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate

ethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 58539987) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID58539987
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Nameethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)CC(C)(C)C2=O
InChIInChI=1S/C12H14O3S/c1-4-15-11(14)8-5-7-9(16-8)6-12(2,3)10(7)13/h5H,4,6H2,1-3H3
InChIKeyAMURQWSIELJOGE-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate
CID 101268989
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764
ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61310193
ethyl 4-hydroxy-5-methylthiophene-2-carboxylate
CID 588232
ethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylate;hydrochloride
CID 66523915
ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate
CID 169494860
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
diethyl 5-aminothiophene-2,4-dicarboxylate
CID 4082907
ethyl 4,5-diformylthiophene-2-carboxylate
CID 122375809
ethyl 5-bromothieno[2,3-b]thiophene-2-carboxylate
CID 133055284

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate (CID 58539987) is ethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate is CCOC(=O)c1cc2c(s1)CC(C)(C)C2=O.
What is the InChIKey of ethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is AMURQWSIELJOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-4-15-11(14)8-5-7-9(16-8)6-12(2,3)10(7)13/h5H,4,6H2,1-3H3.
What are the key properties of ethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate?
ethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 238.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 58539987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).