5-ethynylthiophene-2-carboxylic acid

C7H4O2S — CID 45084750

IUPAC5-ethynylthiophene-2-carboxylic acid
SMILESC#Cc1ccc(C(=O)O)s1
InChIInChI=1S/C7H4O2S/c1-2-5-3-4-6(10-5)7(8)9/h1,3-4H,(H,8,9)
InChIKeyCBDSPXPVZWMEOH-UHFFFAOYSA-N
MW152.17 g/mol
LogP1.43
Rot. Bonds1

About 5-ethynylthiophene-2-carboxylic acid

5-ethynylthiophene-2-carboxylic acid (PubChem CID 45084750) has the molecular formula C7H4O2S and a molecular weight of 152.17 g/mol. Its IUPAC name is 5-ethynylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-ethynylthiophene-2-carboxylic acid
PubChem CID45084750
Molecular FormulaC7H4O2S
Molecular Weight152.17 g/mol
Exact Mass151.99
IUPAC Name5-ethynylthiophene-2-carboxylic acid
SMILESC#Cc1ccc(C(=O)O)s1
InChIInChI=1S/C7H4O2S/c1-2-5-3-4-6(10-5)7(8)9/h1,3-4H,(H,8,9)
InChIKeyCBDSPXPVZWMEOH-UHFFFAOYSA-N
XLogP1.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 51.43
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 5-ethynylthiophene-2-carboxylic acid?
The IUPAC name of 5-ethynylthiophene-2-carboxylic acid (CID 45084750) is 5-ethynylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-ethynylthiophene-2-carboxylic acid?
The canonical SMILES for 5-ethynylthiophene-2-carboxylic acid is C#Cc1ccc(C(=O)O)s1.
What is the InChIKey of 5-ethynylthiophene-2-carboxylic acid?
The InChIKey is CBDSPXPVZWMEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O2S/c1-2-5-3-4-6(10-5)7(8)9/h1,3-4H,(H,8,9).
What are the key properties of 5-ethynylthiophene-2-carboxylic acid?
5-ethynylthiophene-2-carboxylic acid has a molecular weight of 152.17 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynylthiophene-2-carboxylic acid is sourced from PubChem (CID 45084750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).