methyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate

C9H9BrO5S — CID 15588110

IUPACmethyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate
SMILESCOC(=O)COc1c(Br)csc1C(=O)OC
InChIInChI=1S/C9H9BrO5S/c1-13-6(11)3-15-7-5(10)4-16-8(7)9(12)14-2/h4H,3H2,1-2H3
InChIKeyMGAIOSHLJPQFBX-UHFFFAOYSA-N
MW309.14 g/mol
LogP1.85
Rot. Bonds4

About methyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate

methyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate (PubChem CID 15588110) has the molecular formula C9H9BrO5S and a molecular weight of 309.14 g/mol. Its IUPAC name is methyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate
PubChem CID15588110
Molecular FormulaC9H9BrO5S
Molecular Weight309.14 g/mol
Exact Mass307.94
IUPAC Namemethyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate
SMILESCOC(=O)COc1c(Br)csc1C(=O)OC
InChIInChI=1S/C9H9BrO5S/c1-13-6(11)3-15-7-5(10)4-16-8(7)9(12)14-2/h4H,3H2,1-2H3
InChIKeyMGAIOSHLJPQFBX-UHFFFAOYSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate
CID 153493779
methyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate
CID 166436345
4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate
CID 162093670
methyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate
CID 67959278
4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid
CID 67232935
methyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate
CID 153329192
methyl 3,4-dimethoxythiophene-2-carboxylate
CID 167832202
methyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate
CID 68837083
methyl 2-(2,4,6-tribromo-3-formylphenoxy)acetate
CID 19575198
methyl 2-(2-bromo-6-chloro-4-nitrophenoxy)acetate
CID 91674415
methyl 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]acetate
CID 43622677
methyl 2-(3-bromo-2-methoxyphenoxy)acetate
CID 54183204

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate (CID 15588110) is methyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate is COC(=O)COc1c(Br)csc1C(=O)OC.
What is the InChIKey of methyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate?
The InChIKey is MGAIOSHLJPQFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO5S/c1-13-6(11)3-15-7-5(10)4-16-8(7)9(12)14-2/h4H,3H2,1-2H3.
What are the key properties of methyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate?
methyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate has a molecular weight of 309.14 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate is sourced from PubChem (CID 15588110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).