3-[4-(2-thiophen-2-ylethynyl)phenyl]propanoic acid

C15H12O2S — CID 54757624

IUPAC3-[4-(2-thiophen-2-ylethynyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2cccs2)cc1
InChIInChI=1S/C15H12O2S/c16-15(17)10-8-13-5-3-12(4-6-13)7-9-14-2-1-11-18-14/h1-6,11H,8,10H2,(H,16,17)
InChIKeyCMDDCWRAYXGZLH-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.17
Rot. Bonds3

About 3-[4-(2-thiophen-2-ylethynyl)phenyl]propanoic acid

3-[4-(2-thiophen-2-ylethynyl)phenyl]propanoic acid (PubChem CID 54757624) has the molecular formula C15H12O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[4-(2-thiophen-2-ylethynyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-thiophen-2-ylethynyl)phenyl]propanoic acid
PubChem CID54757624
Molecular FormulaC15H12O2S
Molecular Weight256.33 g/mol
Exact Mass256.06
IUPAC Name3-[4-(2-thiophen-2-ylethynyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2cccs2)cc1
InChIInChI=1S/C15H12O2S/c16-15(17)10-8-13-5-3-12(4-6-13)7-9-14-2-1-11-18-14/h1-6,11H,8,10H2,(H,16,17)
InChIKeyCMDDCWRAYXGZLH-UHFFFAOYSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-thiophen-2-ylethynyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2-thiophen-2-ylethynyl)phenyl]propanoic acid (CID 54757624) is 3-[4-(2-thiophen-2-ylethynyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2-thiophen-2-ylethynyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2-thiophen-2-ylethynyl)phenyl]propanoic acid is O=C(O)CCc1ccc(C#Cc2cccs2)cc1.
What is the InChIKey of 3-[4-(2-thiophen-2-ylethynyl)phenyl]propanoic acid?
The InChIKey is CMDDCWRAYXGZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2S/c16-15(17)10-8-13-5-3-12(4-6-13)7-9-14-2-1-11-18-14/h1-6,11H,8,10H2,(H,16,17).
What are the key properties of 3-[4-(2-thiophen-2-ylethynyl)phenyl]propanoic acid?
3-[4-(2-thiophen-2-ylethynyl)phenyl]propanoic acid has a molecular weight of 256.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-thiophen-2-ylethynyl)phenyl]propanoic acid is sourced from PubChem (CID 54757624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).