ethyl 4-oxo-3-(thiophen-2-ylmethyl)oxane-3-carboxylate

C13H16O4S — CID 106469696

IUPACethyl 4-oxo-3-(thiophen-2-ylmethyl)oxane-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccs2)COCCC1=O
InChIInChI=1S/C13H16O4S/c1-2-17-12(15)13(8-10-4-3-7-18-10)9-16-6-5-11(13)14/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyJLQATJCHCVOZJR-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.83
Rot. Bonds4

About ethyl 4-oxo-3-(thiophen-2-ylmethyl)oxane-3-carboxylate

ethyl 4-oxo-3-(thiophen-2-ylmethyl)oxane-3-carboxylate (PubChem CID 106469696) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is ethyl 4-oxo-3-(thiophen-2-ylmethyl)oxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-(thiophen-2-ylmethyl)oxane-3-carboxylate
PubChem CID106469696
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Nameethyl 4-oxo-3-(thiophen-2-ylmethyl)oxane-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccs2)COCCC1=O
InChIInChI=1S/C13H16O4S/c1-2-17-12(15)13(8-10-4-3-7-18-10)9-16-6-5-11(13)14/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyJLQATJCHCVOZJR-UHFFFAOYSA-N
XLogP1.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4-Dimethyl-1-(thiophen-2-yl)-2-oxaspiro[5.5]undecane-3,5-dione
CID 2946892
4,4-Dimethyl-3-(thiophen-2-yl)-2-oxaspiro[5.5]undecane-1,5-dione
CID 663263
5,5-diethyl-3,3-dimethyl-6-(thiophen-2-yl)dihydro-2H-pyran-2,4(3H)-dione
CID 2946235
3,3,5,5-tetramethyl-6-(thiophen-2-yl)dihydro-2H-pyran-2,4(3H)-dione
CID 3238386
Ethyl 2-carboxy-3-(2-thienyl)propionate
CID 14952883
methyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70683176
methyl (2S,3R)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70695772
Dimethyl 2-(thiophen-2-ylmethyl)malonate
CID 14425092
Ethyl 3-oxo-4-(thiophen-2-yl)butanoate
CID 23033667
Ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate
CID 134959490
2-Methyl-2-(2-thienylmethyl)-propanedioic acid dimethylester
CID 5323608
Ethyl 2-ethyl-3-oxo-4-(2-thienyl)butanoate
CID 21635575

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-(thiophen-2-ylmethyl)oxane-3-carboxylate?
The IUPAC name of ethyl 4-oxo-3-(thiophen-2-ylmethyl)oxane-3-carboxylate (CID 106469696) is ethyl 4-oxo-3-(thiophen-2-ylmethyl)oxane-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-(thiophen-2-ylmethyl)oxane-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-(thiophen-2-ylmethyl)oxane-3-carboxylate is CCOC(=O)C1(Cc2cccs2)COCCC1=O.
What is the InChIKey of ethyl 4-oxo-3-(thiophen-2-ylmethyl)oxane-3-carboxylate?
The InChIKey is JLQATJCHCVOZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-2-17-12(15)13(8-10-4-3-7-18-10)9-16-6-5-11(13)14/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 4-oxo-3-(thiophen-2-ylmethyl)oxane-3-carboxylate?
ethyl 4-oxo-3-(thiophen-2-ylmethyl)oxane-3-carboxylate has a molecular weight of 268.33 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-(thiophen-2-ylmethyl)oxane-3-carboxylate is sourced from PubChem (CID 106469696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).