5-(2-ethoxyiminoethyl)thiophene-2-carboxylic acid

C9H11NO3S — CID 54216538

IUPAC5-(2-ethoxyiminoethyl)thiophene-2-carboxylic acid
SMILESCCON=CCc1ccc(C(=O)O)s1
InChIInChI=1S/C9H11NO3S/c1-2-13-10-6-5-7-3-4-8(14-7)9(11)12/h3-4,6H,2,5H2,1H3,(H,11,12)
InChIKeyPZOWJASTWFYATM-UHFFFAOYSA-N
MW213.26 g/mol
LogP2.01
Rot. Bonds5

About 5-(2-ethoxyiminoethyl)thiophene-2-carboxylic acid

5-(2-ethoxyiminoethyl)thiophene-2-carboxylic acid (PubChem CID 54216538) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 5-(2-ethoxyiminoethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-ethoxyiminoethyl)thiophene-2-carboxylic acid
PubChem CID54216538
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name5-(2-ethoxyiminoethyl)thiophene-2-carboxylic acid
SMILESCCON=CCc1ccc(C(=O)O)s1
InChIInChI=1S/C9H11NO3S/c1-2-13-10-6-5-7-3-4-8(14-7)9(11)12/h3-4,6H,2,5H2,1H3,(H,11,12)
InChIKeyPZOWJASTWFYATM-UHFFFAOYSA-N
XLogP2.01
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyiminoethyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(2-ethoxyiminoethyl)thiophene-2-carboxylic acid (CID 54216538) is 5-(2-ethoxyiminoethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-ethoxyiminoethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-ethoxyiminoethyl)thiophene-2-carboxylic acid is CCON=CCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-(2-ethoxyiminoethyl)thiophene-2-carboxylic acid?
The InChIKey is PZOWJASTWFYATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-2-13-10-6-5-7-3-4-8(14-7)9(11)12/h3-4,6H,2,5H2,1H3,(H,11,12).
What are the key properties of 5-(2-ethoxyiminoethyl)thiophene-2-carboxylic acid?
5-(2-ethoxyiminoethyl)thiophene-2-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyiminoethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 54216538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).