ethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate

C12H12O4S — CID 67529431

IUPACethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1Cc2cc(C)sc2C1=O
InChIInChI=1S/C12H12O4S/c1-3-16-12(15)10(14)8-5-7-4-6(2)17-11(7)9(8)13/h4,8H,3,5H2,1-2H3
InChIKeyLKVDVLMJWJKDNA-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.54
Rot. Bonds3

About ethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate

ethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate (PubChem CID 67529431) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is ethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate
PubChem CID67529431
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Nameethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1Cc2cc(C)sc2C1=O
InChIInChI=1S/C12H12O4S/c1-3-16-12(15)10(14)8-5-7-4-6(2)17-11(7)9(8)13/h4,8H,3,5H2,1-2H3
InChIKeyLKVDVLMJWJKDNA-UHFFFAOYSA-N
XLogP1.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate (CID 67529431) is ethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate is CCOC(=O)C(=O)C1Cc2cc(C)sc2C1=O.
What is the InChIKey of ethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate?
The InChIKey is LKVDVLMJWJKDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-3-16-12(15)10(14)8-5-7-4-6(2)17-11(7)9(8)13/h4,8H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate?
ethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate has a molecular weight of 252.29 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate is sourced from PubChem (CID 67529431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).