methyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate

C8H7Br2NO4S — CID 68837083

IUPACmethyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate
SMILESCOC(=O)COc1c(C(N)=O)sc(Br)c1Br
InChIInChI=1S/C8H7Br2NO4S/c1-14-3(12)2-15-5-4(9)7(10)16-6(5)8(11)13/h2H2,1H3,(H2,11,13)
InChIKeyQJEJHNQAFJGYOI-UHFFFAOYSA-N
MW373.02 g/mol
LogP1.92
Rot. Bonds4

About methyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate

methyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate (PubChem CID 68837083) has the molecular formula C8H7Br2NO4S and a molecular weight of 373.02 g/mol. Its IUPAC name is methyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate.

Molecular Properties

Compound Namemethyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate
PubChem CID68837083
Molecular FormulaC8H7Br2NO4S
Molecular Weight373.02 g/mol
Exact Mass370.85
IUPAC Namemethyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate
SMILESCOC(=O)COc1c(C(N)=O)sc(Br)c1Br
InChIInChI=1S/C8H7Br2NO4S/c1-14-3(12)2-15-5-4(9)7(10)16-6(5)8(11)13/h2H2,1H3,(H2,11,13)
InChIKeyQJEJHNQAFJGYOI-UHFFFAOYSA-N
XLogP1.92
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.02
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,5-dibromo-2-methoxycarbonylthiophen-3-yl)oxyacetic acid;methyl 4,5-dibromo-3-(2-oxopropoxy)thiophene-2-carboxylate
CID 159092566
methyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate
CID 15588110
dimethyl (2S)-2-[(4,5-dibromo-3-methylthiophene-2-carbonyl)amino]pentanedioate
CID 156517019
methyl 2-(2,4,6-tribromo-3-formylphenoxy)acetate
CID 19575198
methyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4779140
methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate
CID 107740004
methyl 2-(2-carbamoylphenoxy)acetate
CID 2772027
methyl 2-(5-bromo-2-methoxyphenoxy)acetate
CID 178201298
methyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68835396
methyl 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]acetate
CID 43622677
methyl 2-(4-bromo-3-chlorophenoxy)acetate
CID 171692268
methyl 2-(3-bromo-2-methoxyphenoxy)acetate
CID 54183204

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate?
The IUPAC name of methyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate (CID 68837083) is methyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate.
What is the SMILES notation for methyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate?
The canonical SMILES for methyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate is COC(=O)COc1c(C(N)=O)sc(Br)c1Br.
What is the InChIKey of methyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate?
The InChIKey is QJEJHNQAFJGYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2NO4S/c1-14-3(12)2-15-5-4(9)7(10)16-6(5)8(11)13/h2H2,1H3,(H2,11,13).
What are the key properties of methyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate?
methyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate has a molecular weight of 373.02 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate is sourced from PubChem (CID 68837083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).