2-(2-methylpropyl)-1-benzothiophene-7-carboxylic acid

C13H14O2S — CID 84697812

IUPAC2-(2-methylpropyl)-1-benzothiophene-7-carboxylic acid
SMILESCC(C)Cc1cc2cccc(C(=O)O)c2s1
InChIInChI=1S/C13H14O2S/c1-8(2)6-10-7-9-4-3-5-11(13(14)15)12(9)16-10/h3-5,7-8H,6H2,1-2H3,(H,14,15)
InChIKeyPQDSNTLGHNRTJF-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.80
Rot. Bonds3

About 2-(2-methylpropyl)-1-benzothiophene-7-carboxylic acid

2-(2-methylpropyl)-1-benzothiophene-7-carboxylic acid (PubChem CID 84697812) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-benzothiophene-7-carboxylic acid
PubChem CID84697812
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name2-(2-methylpropyl)-1-benzothiophene-7-carboxylic acid
SMILESCC(C)Cc1cc2cccc(C(=O)O)c2s1
InChIInChI=1S/C13H14O2S/c1-8(2)6-10-7-9-4-3-5-11(13(14)15)12(9)16-10/h3-5,7-8H,6H2,1-2H3,(H,14,15)
InChIKeyPQDSNTLGHNRTJF-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 2-(2-methylpropyl)-1-benzothiophene-7-carboxylic acid (CID 84697812) is 2-(2-methylpropyl)-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 2-(2-methylpropyl)-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 2-(2-methylpropyl)-1-benzothiophene-7-carboxylic acid is CC(C)Cc1cc2cccc(C(=O)O)c2s1.
What is the InChIKey of 2-(2-methylpropyl)-1-benzothiophene-7-carboxylic acid?
The InChIKey is PQDSNTLGHNRTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-8(2)6-10-7-9-4-3-5-11(13(14)15)12(9)16-10/h3-5,7-8H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-methylpropyl)-1-benzothiophene-7-carboxylic acid?
2-(2-methylpropyl)-1-benzothiophene-7-carboxylic acid has a molecular weight of 234.32 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 84697812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).