5-(2-propan-2-yloxyiminoethyl)thiophene-2-carboxylic acid

C10H13NO3S — CID 54293552

IUPAC5-(2-propan-2-yloxyiminoethyl)thiophene-2-carboxylic acid
SMILESCC(C)ON=CCc1ccc(C(=O)O)s1
InChIInChI=1S/C10H13NO3S/c1-7(2)14-11-6-5-8-3-4-9(15-8)10(12)13/h3-4,6-7H,5H2,1-2H3,(H,12,13)
InChIKeyRZFBDVBSXGQBHD-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.40
Rot. Bonds5

About 5-(2-propan-2-yloxyiminoethyl)thiophene-2-carboxylic acid

5-(2-propan-2-yloxyiminoethyl)thiophene-2-carboxylic acid (PubChem CID 54293552) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 5-(2-propan-2-yloxyiminoethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-propan-2-yloxyiminoethyl)thiophene-2-carboxylic acid
PubChem CID54293552
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name5-(2-propan-2-yloxyiminoethyl)thiophene-2-carboxylic acid
SMILESCC(C)ON=CCc1ccc(C(=O)O)s1
InChIInChI=1S/C10H13NO3S/c1-7(2)14-11-6-5-8-3-4-9(15-8)10(12)13/h3-4,6-7H,5H2,1-2H3,(H,12,13)
InChIKeyRZFBDVBSXGQBHD-UHFFFAOYSA-N
XLogP2.40
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.40
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-propan-2-yloxyiminoethyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(2-propan-2-yloxyiminoethyl)thiophene-2-carboxylic acid (CID 54293552) is 5-(2-propan-2-yloxyiminoethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-propan-2-yloxyiminoethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-propan-2-yloxyiminoethyl)thiophene-2-carboxylic acid is CC(C)ON=CCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-(2-propan-2-yloxyiminoethyl)thiophene-2-carboxylic acid?
The InChIKey is RZFBDVBSXGQBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-7(2)14-11-6-5-8-3-4-9(15-8)10(12)13/h3-4,6-7H,5H2,1-2H3,(H,12,13).
What are the key properties of 5-(2-propan-2-yloxyiminoethyl)thiophene-2-carboxylic acid?
5-(2-propan-2-yloxyiminoethyl)thiophene-2-carboxylic acid has a molecular weight of 227.28 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-propan-2-yloxyiminoethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 54293552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).