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

C12H10N2O4S — CID 5412336

IUPAC5-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
SMILESC/C(=N\NC(=O)c1ccco1)c1ccc(C(=O)O)s1
InChIInChI=1S/C12H10N2O4S/c1-7(9-4-5-10(19-9)12(16)17)13-14-11(15)8-3-2-6-18-8/h2-6H,1H3,(H,14,15)(H,16,17)/b13-7+
InChIKeyWGNNJXISMTXERX-NTUHNPAUSA-N
MW278.29 g/mol
LogP2.19
Rot. Bonds4

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

5-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid (PubChem CID 5412336) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 5-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
PubChem CID5412336
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name5-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
SMILESC/C(=N\NC(=O)c1ccco1)c1ccc(C(=O)O)s1
InChIInChI=1S/C12H10N2O4S/c1-7(9-4-5-10(19-9)12(16)17)13-14-11(15)8-3-2-6-18-8/h2-6H,1H3,(H,14,15)(H,16,17)/b13-7+
InChIKeyWGNNJXISMTXERX-NTUHNPAUSA-N
XLogP2.19
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(furan-2-carbonylamino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid (CID 5412336) is 5-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid is C/C(=N\NC(=O)c1ccco1)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The InChIKey is WGNNJXISMTXERX-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-7(9-4-5-10(19-9)12(16)17)13-14-11(15)8-3-2-6-18-8/h2-6H,1H3,(H,14,15)(H,16,17)/b13-7+.
What are the key properties of 5-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
5-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid has a molecular weight of 278.29 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 5412336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).