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

C11H10O2S — CID 12713652

IUPAC3-(1-benzothiophen-2-yl)propanoic acid
SMILESO=C(O)CCc1cc2ccccc2s1
InChIInChI=1S/C11H10O2S/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-4,7H,5-6H2,(H,12,13)
InChIKeyKWKJBEPHOXIJJN-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.92
Rot. Bonds3

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

3-(1-benzothiophen-2-yl)propanoic acid (PubChem CID 12713652) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)propanoic acid
PubChem CID12713652
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name3-(1-benzothiophen-2-yl)propanoic acid
SMILESO=C(O)CCc1cc2ccccc2s1
InChIInChI=1S/C11H10O2S/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-4,7H,5-6H2,(H,12,13)
InChIKeyKWKJBEPHOXIJJN-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)propanoic acid?
The IUPAC name of 3-(1-benzothiophen-2-yl)propanoic acid (CID 12713652) is 3-(1-benzothiophen-2-yl)propanoic acid.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)propanoic acid?
The canonical SMILES for 3-(1-benzothiophen-2-yl)propanoic acid is O=C(O)CCc1cc2ccccc2s1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)propanoic acid?
The InChIKey is KWKJBEPHOXIJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-4,7H,5-6H2,(H,12,13).
What are the key properties of 3-(1-benzothiophen-2-yl)propanoic acid?
3-(1-benzothiophen-2-yl)propanoic acid has a molecular weight of 206.27 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)propanoic acid is sourced from PubChem (CID 12713652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).