3-[4-[2-(3-methylthiophen-2-yl)ethynyl]phenyl]propanoic acid

C16H14O2S — CID 54757625

IUPAC3-[4-[2-(3-methylthiophen-2-yl)ethynyl]phenyl]propanoic acid
SMILESCc1ccsc1C#Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C16H14O2S/c1-12-10-11-19-15(12)8-6-13-2-4-14(5-3-13)7-9-16(17)18/h2-5,10-11H,7,9H2,1H3,(H,17,18)
InChIKeyNGAKQDPZSMVXHL-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.47
Rot. Bonds3

About 3-[4-[2-(3-methylthiophen-2-yl)ethynyl]phenyl]propanoic acid

3-[4-[2-(3-methylthiophen-2-yl)ethynyl]phenyl]propanoic acid (PubChem CID 54757625) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[4-[2-(3-methylthiophen-2-yl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(3-methylthiophen-2-yl)ethynyl]phenyl]propanoic acid
PubChem CID54757625
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Name3-[4-[2-(3-methylthiophen-2-yl)ethynyl]phenyl]propanoic acid
SMILESCc1ccsc1C#Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C16H14O2S/c1-12-10-11-19-15(12)8-6-13-2-4-14(5-3-13)7-9-16(17)18/h2-5,10-11H,7,9H2,1H3,(H,17,18)
InChIKeyNGAKQDPZSMVXHL-UHFFFAOYSA-N
XLogP3.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.47
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-(3-methylthiophen-2-yl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(3-methylthiophen-2-yl)ethynyl]phenyl]propanoic acid (CID 54757625) is 3-[4-[2-(3-methylthiophen-2-yl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(3-methylthiophen-2-yl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(3-methylthiophen-2-yl)ethynyl]phenyl]propanoic acid is Cc1ccsc1C#Cc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(3-methylthiophen-2-yl)ethynyl]phenyl]propanoic acid?
The InChIKey is NGAKQDPZSMVXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S/c1-12-10-11-19-15(12)8-6-13-2-4-14(5-3-13)7-9-16(17)18/h2-5,10-11H,7,9H2,1H3,(H,17,18).
What are the key properties of 3-[4-[2-(3-methylthiophen-2-yl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(3-methylthiophen-2-yl)ethynyl]phenyl]propanoic acid has a molecular weight of 270.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-methylthiophen-2-yl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 54757625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).