3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate

C10H11O4S- — CID 71319693

IUPAC3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate
SMILESCCOC(=O)C(C)(C(=O)[O-])c1cccs1
InChIInChI=1S/C10H12O4S/c1-3-14-9(13)10(2,8(11)12)7-5-4-6-15-7/h4-6H,3H2,1-2H3,(H,11,12)/p-1
InChIKeyBNEOSSXDBVNFGD-UHFFFAOYSA-M
MW227.26 g/mol
LogP0.32
Rot. Bonds4

About 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate

3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate (PubChem CID 71319693) has the molecular formula C10H11O4S- and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate
PubChem CID71319693
Molecular FormulaC10H11O4S-
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate
SMILESCCOC(=O)C(C)(C(=O)[O-])c1cccs1
InChIInChI=1S/C10H12O4S/c1-3-14-9(13)10(2,8(11)12)7-5-4-6-15-7/h4-6H,3H2,1-2H3,(H,11,12)/p-1
InChIKeyBNEOSSXDBVNFGD-UHFFFAOYSA-M
XLogP0.32
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.32
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

ethyl 2-methyl-2-thiophen-2-ylpropanoate
CID 21099804
ethyl 2-methoxy-2,2-dithiophen-2-ylacetate
CID 54080403
3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid
CID 70189638
bromomethane;2-hydroxy-2,2-dithiophen-2-ylacetate
CID 19968462
ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]acetate
CID 78963918
3-amino-3-thiophen-2-ylbutanoic acid
CID 55270951
ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylpent-4-enoate
CID 102353729
ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate
CID 72974666
ethyl 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoate
CID 78962055
4-amino-3-ethyl-4-methyl-3-thiophen-2-ylpentanoic acid
CID 66090723
diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate
CID 103972795
methyl 2-(dimethylamino)-2-thiophen-2-ylbutanoate
CID 10585413

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate?
The IUPAC name of 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate (CID 71319693) is 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate.
What is the SMILES notation for 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate?
The canonical SMILES for 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate is CCOC(=O)C(C)(C(=O)[O-])c1cccs1.
What is the InChIKey of 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate?
The InChIKey is BNEOSSXDBVNFGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O4S/c1-3-14-9(13)10(2,8(11)12)7-5-4-6-15-7/h4-6H,3H2,1-2H3,(H,11,12)/p-1.
What are the key properties of 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate?
3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate has a molecular weight of 227.26 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate is sourced from PubChem (CID 71319693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).