4-methyl-3-(oxaloamino)thiophene-2-carboxylic acid

C8H7NO5S — CID 11746409

IUPAC4-methyl-3-(oxaloamino)thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)C(=O)O
InChIInChI=1S/C8H7NO5S/c1-3-2-15-5(7(11)12)4(3)9-6(10)8(13)14/h2H,1H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyQIPCJNXFLUYPDT-UHFFFAOYSA-N
MW229.21 g/mol
LogP0.78
Rot. Bonds2

About 4-methyl-3-(oxaloamino)thiophene-2-carboxylic acid

4-methyl-3-(oxaloamino)thiophene-2-carboxylic acid (PubChem CID 11746409) has the molecular formula C8H7NO5S and a molecular weight of 229.21 g/mol. Its IUPAC name is 4-methyl-3-(oxaloamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-(oxaloamino)thiophene-2-carboxylic acid
PubChem CID11746409
Molecular FormulaC8H7NO5S
Molecular Weight229.21 g/mol
Exact Mass229.00
IUPAC Name4-methyl-3-(oxaloamino)thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)C(=O)O
InChIInChI=1S/C8H7NO5S/c1-3-2-15-5(7(11)12)4(3)9-6(10)8(13)14/h2H,1H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyQIPCJNXFLUYPDT-UHFFFAOYSA-N
XLogP0.78
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(oxaloamino)thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-(oxaloamino)thiophene-2-carboxylic acid (CID 11746409) is 4-methyl-3-(oxaloamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-(oxaloamino)thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-(oxaloamino)thiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1NC(=O)C(=O)O.
What is the InChIKey of 4-methyl-3-(oxaloamino)thiophene-2-carboxylic acid?
The InChIKey is QIPCJNXFLUYPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5S/c1-3-2-15-5(7(11)12)4(3)9-6(10)8(13)14/h2H,1H3,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 4-methyl-3-(oxaloamino)thiophene-2-carboxylic acid?
4-methyl-3-(oxaloamino)thiophene-2-carboxylic acid has a molecular weight of 229.21 g/mol, XLogP of 0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(oxaloamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 11746409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).