5-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid

C10H8O4S — CID 122242808

IUPAC5-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid
SMILESCCOC(=O)C#Cc1ccc(C(=O)O)s1
InChIInChI=1S/C10H8O4S/c1-2-14-9(11)6-4-7-3-5-8(15-7)10(12)13/h3,5H,2H2,1H3,(H,12,13)
InChIKeyUSMIFWSWCDRDQX-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.36
Rot. Bonds2

About 5-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid

5-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 122242808) has the molecular formula C10H8O4S and a molecular weight of 224.24 g/mol. Its IUPAC name is 5-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid
PubChem CID122242808
Molecular FormulaC10H8O4S
Molecular Weight224.24 g/mol
Exact Mass224.01
IUPAC Name5-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid
SMILESCCOC(=O)C#Cc1ccc(C(=O)O)s1
InChIInChI=1S/C10H8O4S/c1-2-14-9(11)6-4-7-3-5-8(15-7)10(12)13/h3,5H,2H2,1H3,(H,12,13)
InChIKeyUSMIFWSWCDRDQX-UHFFFAOYSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid (CID 122242808) is 5-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid is CCOC(=O)C#Cc1ccc(C(=O)O)s1.
What is the InChIKey of 5-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid?
The InChIKey is USMIFWSWCDRDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4S/c1-2-14-9(11)6-4-7-3-5-8(15-7)10(12)13/h3,5H,2H2,1H3,(H,12,13).
What are the key properties of 5-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid?
5-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 224.24 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 122242808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).