3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid

C12H11BrO2S — CID 117120735

IUPAC3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid
SMILESCC(Cc1csc2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C12H11BrO2S/c1-7(12(14)15)4-8-6-16-11-3-2-9(13)5-10(8)11/h2-3,5-7H,4H2,1H3,(H,14,15)
InChIKeyAWKZHVWQVWPCHC-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.93
Rot. Bonds3

About 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid

3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid (PubChem CID 117120735) has the molecular formula C12H11BrO2S and a molecular weight of 299.19 g/mol. Its IUPAC name is 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid
PubChem CID117120735
Molecular FormulaC12H11BrO2S
Molecular Weight299.19 g/mol
Exact Mass297.97
IUPAC Name3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid
SMILESCC(Cc1csc2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C12H11BrO2S/c1-7(12(14)15)4-8-6-16-11-3-2-9(13)5-10(8)11/h2-3,5-7H,4H2,1H3,(H,14,15)
InChIKeyAWKZHVWQVWPCHC-UHFFFAOYSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid (CID 117120735) is 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid is CC(Cc1csc2ccc(Br)cc12)C(=O)O.
What is the InChIKey of 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The InChIKey is AWKZHVWQVWPCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2S/c1-7(12(14)15)4-8-6-16-11-3-2-9(13)5-10(8)11/h2-3,5-7H,4H2,1H3,(H,14,15).
What are the key properties of 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid?
3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid has a molecular weight of 299.19 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117120735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).