2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid

C13H14O2S — CID 117205358

IUPAC2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid
SMILESCc1csc2c(C(C)(C)C(=O)O)cccc12
InChIInChI=1S/C13H14O2S/c1-8-7-16-11-9(8)5-4-6-10(11)13(2,3)12(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyVZEPRIFSUWYCCJ-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.57
Rot. Bonds2

About 2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid

2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid (PubChem CID 117205358) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid
PubChem CID117205358
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid
SMILESCc1csc2c(C(C)(C)C(=O)O)cccc12
InChIInChI=1S/C13H14O2S/c1-8-7-16-11-9(8)5-4-6-10(11)13(2,3)12(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyVZEPRIFSUWYCCJ-UHFFFAOYSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-(3-methyl-1-benzothiophen-6-yl)propanoic acid
CID 117205059
3-methyl-1-benzothiophen-7-amine
CID 12675888
7-methyl-1-benzothiophene-3-carboxylic acid
CID 83818151
1-[7-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone
CID 117123029
2-methyl-2-(2-methyl-1-benzofuran-4-yl)propanoic acid
CID 117204322
2-methyl-2-(2-nitrosophenyl)propanoic acid
CID 130121803
2-(1,2-dimethylindol-4-yl)-2-methylpropanoic acid
CID 117204331
3-methyl-7-phenoxy-1-benzothiophene
CID 23543487
2-(1H-indol-4-yl)-2-methylpropanoic acid
CID 117119069
7-(bromomethyl)-3-methyl-1-benzothiophene
CID 14780499
2-methyl-2-(3-phenyl-1-benzofuran-7-yl)propanoic acid
CID 21319886
2-(1-benzofuran-3-yl)-2-methylpropanoic acid
CID 84734012

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid (CID 117205358) is 2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid is Cc1csc2c(C(C)(C)C(=O)O)cccc12.
What is the InChIKey of 2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid?
The InChIKey is VZEPRIFSUWYCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-8-7-16-11-9(8)5-4-6-10(11)13(2,3)12(14)15/h4-7H,1-3H3,(H,14,15).
What are the key properties of 2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid?
2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid has a molecular weight of 234.32 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid is sourced from PubChem (CID 117205358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).