methyl 2-[[6-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzothiophen-5-yl]oxy]acetate

C15H16O6S — CID 68659260

IUPACmethyl 2-[[6-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzothiophen-5-yl]oxy]acetate
SMILESCOC(=O)COc1cc2scc(C)c2cc1OCC(=O)OC
InChIInChI=1S/C15H16O6S/c1-9-8-22-13-5-12(21-7-15(17)19-3)11(4-10(9)13)20-6-14(16)18-2/h4-5,8H,6-7H2,1-3H3
InChIKeyUPOILNJXWMVBJQ-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.31
Rot. Bonds6

About methyl 2-[[6-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzothiophen-5-yl]oxy]acetate

methyl 2-[[6-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzothiophen-5-yl]oxy]acetate (PubChem CID 68659260) has the molecular formula C15H16O6S and a molecular weight of 324.35 g/mol. Its IUPAC name is methyl 2-[[6-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzothiophen-5-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzothiophen-5-yl]oxy]acetate
PubChem CID68659260
Molecular FormulaC15H16O6S
Molecular Weight324.35 g/mol
Exact Mass324.07
IUPAC Namemethyl 2-[[6-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzothiophen-5-yl]oxy]acetate
SMILESCOC(=O)COc1cc2scc(C)c2cc1OCC(=O)OC
InChIInChI=1S/C15H16O6S/c1-9-8-22-13-5-12(21-7-15(17)19-3)11(4-10(9)13)20-6-14(16)18-2/h4-5,8H,6-7H2,1-3H3
InChIKeyUPOILNJXWMVBJQ-UHFFFAOYSA-N
XLogP2.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzothiophen-5-yl]oxy]acetate?
The IUPAC name of methyl 2-[[6-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzothiophen-5-yl]oxy]acetate (CID 68659260) is methyl 2-[[6-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzothiophen-5-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[6-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzothiophen-5-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[6-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzothiophen-5-yl]oxy]acetate is COC(=O)COc1cc2scc(C)c2cc1OCC(=O)OC.
What is the InChIKey of methyl 2-[[6-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzothiophen-5-yl]oxy]acetate?
The InChIKey is UPOILNJXWMVBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6S/c1-9-8-22-13-5-12(21-7-15(17)19-3)11(4-10(9)13)20-6-14(16)18-2/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 2-[[6-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzothiophen-5-yl]oxy]acetate?
methyl 2-[[6-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzothiophen-5-yl]oxy]acetate has a molecular weight of 324.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzothiophen-5-yl]oxy]acetate is sourced from PubChem (CID 68659260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).