5-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophene-2-carboxylic acid

C8H9NO3S — CID 14099082

IUPAC5-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
SMILESCO/N=C(\C)c1ccc(C(=O)O)s1
InChIInChI=1S/C8H9NO3S/c1-5(9-12-2)6-3-4-7(13-6)8(10)11/h3-4H,1-2H3,(H,10,11)/b9-5+
InChIKeyXIFXATOKHGSDSL-WEVVVXLNSA-N
MW199.23 g/mol
LogP1.82
Rot. Bonds3

About 5-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophene-2-carboxylic acid

5-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophene-2-carboxylic acid (PubChem CID 14099082) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 5-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
PubChem CID14099082
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name5-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
SMILESCO/N=C(\C)c1ccc(C(=O)O)s1
InChIInChI=1S/C8H9NO3S/c1-5(9-12-2)6-3-4-7(13-6)8(10)11/h3-4H,1-2H3,(H,10,11)/b9-5+
InChIKeyXIFXATOKHGSDSL-WEVVVXLNSA-N
XLogP1.82
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.82
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-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophene-2-carboxylic acid (CID 14099082) is 5-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophene-2-carboxylic acid is CO/N=C(\C)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The InChIKey is XIFXATOKHGSDSL-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-5(9-12-2)6-3-4-7(13-6)8(10)11/h3-4H,1-2H3,(H,10,11)/b9-5+.
What are the key properties of 5-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
5-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophene-2-carboxylic acid has a molecular weight of 199.23 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 14099082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).