methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate

C11H9BrO3S — CID 115071904

IUPACmethyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc2c(Br)cccc2s1
InChIInChI=1S/C11H9BrO3S/c1-15-11(14)10(13)9-5-6-7(12)3-2-4-8(6)16-9/h2-5,10,13H,1H3
InChIKeyWXPWFELNNVJJRW-UHFFFAOYSA-N
MW301.16 g/mol
LogP2.87
Rot. Bonds2

About methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate

methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate (PubChem CID 115071904) has the molecular formula C11H9BrO3S and a molecular weight of 301.16 g/mol. Its IUPAC name is methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate
PubChem CID115071904
Molecular FormulaC11H9BrO3S
Molecular Weight301.16 g/mol
Exact Mass299.95
IUPAC Namemethyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc2c(Br)cccc2s1
InChIInChI=1S/C11H9BrO3S/c1-15-11(14)10(13)9-5-6-7(12)3-2-4-8(6)16-9/h2-5,10,13H,1H3
InChIKeyWXPWFELNNVJJRW-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(6-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate
CID 115072243
2-(4-bromo-1-benzothiophen-2-yl)propan-1-ol
CID 117120029
methyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate
CID 115071897
methyl 2-(6-chloro-1-benzothiophen-2-yl)-2-hydroxyacetate
CID 115072242
methyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate
CID 115071886
methyl 2-(3-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 106644466
CID 89036710
CID 89036710
methyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate
CID 117470273
methyl 2-(7-bromo-1H-indol-2-yl)-2-hydroxyacetate
CID 115072356
methyl 2-(2-bromo-5-phenylthiophen-3-yl)-2-hydroxyacetate
CID 70818099
methyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate
CID 117319556
methyl 2-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)acetate
CID 130580412

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate (CID 115071904) is methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate is COC(=O)C(O)c1cc2c(Br)cccc2s1.
What is the InChIKey of methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate?
The InChIKey is WXPWFELNNVJJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3S/c1-15-11(14)10(13)9-5-6-7(12)3-2-4-8(6)16-9/h2-5,10,13H,1H3.
What are the key properties of methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate?
methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate has a molecular weight of 301.16 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate is sourced from PubChem (CID 115071904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).