2-(2,7-dimethyl-1-benzothiophen-3-yl)propanoic acid

C13H14O2S — CID 83911925

IUPAC2-(2,7-dimethyl-1-benzothiophen-3-yl)propanoic acid
SMILESCc1sc2c(C)cccc2c1C(C)C(=O)O
InChIInChI=1S/C13H14O2S/c1-7-5-4-6-10-11(8(2)13(14)15)9(3)16-12(7)10/h4-6,8H,1-3H3,(H,14,15)
InChIKeyWMDQSKGUAXYYFI-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.71
Rot. Bonds2

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

2-(2,7-dimethyl-1-benzothiophen-3-yl)propanoic acid (PubChem CID 83911925) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(2,7-dimethyl-1-benzothiophen-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(2,7-dimethyl-1-benzothiophen-3-yl)propanoic acid
PubChem CID83911925
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name2-(2,7-dimethyl-1-benzothiophen-3-yl)propanoic acid
SMILESCc1sc2c(C)cccc2c1C(C)C(=O)O
InChIInChI=1S/C13H14O2S/c1-7-5-4-6-10-11(8(2)13(14)15)9(3)16-12(7)10/h4-6,8H,1-3H3,(H,14,15)
InChIKeyWMDQSKGUAXYYFI-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dimethyl-1-benzothiophen-3-yl)propanoic acid?
The IUPAC name of 2-(2,7-dimethyl-1-benzothiophen-3-yl)propanoic acid (CID 83911925) is 2-(2,7-dimethyl-1-benzothiophen-3-yl)propanoic acid.
What is the SMILES notation for 2-(2,7-dimethyl-1-benzothiophen-3-yl)propanoic acid?
The canonical SMILES for 2-(2,7-dimethyl-1-benzothiophen-3-yl)propanoic acid is Cc1sc2c(C)cccc2c1C(C)C(=O)O.
What is the InChIKey of 2-(2,7-dimethyl-1-benzothiophen-3-yl)propanoic acid?
The InChIKey is WMDQSKGUAXYYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-7-5-4-6-10-11(8(2)13(14)15)9(3)16-12(7)10/h4-6,8H,1-3H3,(H,14,15).
What are the key properties of 2-(2,7-dimethyl-1-benzothiophen-3-yl)propanoic acid?
2-(2,7-dimethyl-1-benzothiophen-3-yl)propanoic acid has a molecular weight of 234.32 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dimethyl-1-benzothiophen-3-yl)propanoic acid is sourced from PubChem (CID 83911925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).