methyl 2-(2-bromo-5-phenylthiophen-3-yl)-2-hydroxyacetate

C13H11BrO3S — CID 70818099

IUPACmethyl 2-(2-bromo-5-phenylthiophen-3-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(-c2ccccc2)sc1Br
InChIInChI=1S/C13H11BrO3S/c1-17-13(16)11(15)9-7-10(18-12(9)14)8-5-3-2-4-6-8/h2-7,11,15H,1H3
InChIKeyMDAMUBYCXOYGCU-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.38
Rot. Bonds3

About methyl 2-(2-bromo-5-phenylthiophen-3-yl)-2-hydroxyacetate

methyl 2-(2-bromo-5-phenylthiophen-3-yl)-2-hydroxyacetate (PubChem CID 70818099) has the molecular formula C13H11BrO3S and a molecular weight of 327.20 g/mol. Its IUPAC name is methyl 2-(2-bromo-5-phenylthiophen-3-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-5-phenylthiophen-3-yl)-2-hydroxyacetate
PubChem CID70818099
Molecular FormulaC13H11BrO3S
Molecular Weight327.20 g/mol
Exact Mass325.96
IUPAC Namemethyl 2-(2-bromo-5-phenylthiophen-3-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(-c2ccccc2)sc1Br
InChIInChI=1S/C13H11BrO3S/c1-17-13(16)11(15)9-7-10(18-12(9)14)8-5-3-2-4-6-8/h2-7,11,15H,1H3
InChIKeyMDAMUBYCXOYGCU-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-5-phenylthiophen-3-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(2-bromo-5-phenylthiophen-3-yl)-2-hydroxyacetate (CID 70818099) is methyl 2-(2-bromo-5-phenylthiophen-3-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(2-bromo-5-phenylthiophen-3-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(2-bromo-5-phenylthiophen-3-yl)-2-hydroxyacetate is COC(=O)C(O)c1cc(-c2ccccc2)sc1Br.
What is the InChIKey of methyl 2-(2-bromo-5-phenylthiophen-3-yl)-2-hydroxyacetate?
The InChIKey is MDAMUBYCXOYGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3S/c1-17-13(16)11(15)9-7-10(18-12(9)14)8-5-3-2-4-6-8/h2-7,11,15H,1H3.
What are the key properties of methyl 2-(2-bromo-5-phenylthiophen-3-yl)-2-hydroxyacetate?
methyl 2-(2-bromo-5-phenylthiophen-3-yl)-2-hydroxyacetate has a molecular weight of 327.20 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-5-phenylthiophen-3-yl)-2-hydroxyacetate is sourced from PubChem (CID 70818099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).