(2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate

C13H12O4S — CID 118424946

IUPAC(2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)COC(=O)c1cc2cc(C)ccc2s1
InChIInChI=1S/C13H12O4S/c1-8-3-4-10-9(5-8)6-11(18-10)13(15)17-7-12(14)16-2/h3-6H,7H2,1-2H3
InChIKeyZQMZLHXRKSXBRX-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.54
Rot. Bonds3

About (2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate

(2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate (PubChem CID 118424946) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate
PubChem CID118424946
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name(2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)COC(=O)c1cc2cc(C)ccc2s1
InChIInChI=1S/C13H12O4S/c1-8-3-4-10-9(5-8)6-11(18-10)13(15)17-7-12(14)16-2/h3-6H,7H2,1-2H3
InChIKeyZQMZLHXRKSXBRX-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
N-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 67662745
S-methyl 5-methyl-1-benzothiophene-2-carbothioate
CID 118424955
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631928
[2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate
CID 61321395
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631975
[2-(2-acetylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887266
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 46818282
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808546
[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158
ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of (2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate (CID 118424946) is (2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate is COC(=O)COC(=O)c1cc2cc(C)ccc2s1.
What is the InChIKey of (2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is ZQMZLHXRKSXBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-8-3-4-10-9(5-8)6-11(18-10)13(15)17-7-12(14)16-2/h3-6H,7H2,1-2H3.
What are the key properties of (2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate?
(2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 264.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 5-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 118424946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).