3-aminothiophene-2,5-dicarboxylic acid

C6H5NO4S — CID 68557502

IUPAC3-aminothiophene-2,5-dicarboxylic acid
SMILESNc1cc(C(=O)O)sc1C(=O)O
InChIInChI=1S/C6H5NO4S/c7-2-1-3(5(8)9)12-4(2)6(10)11/h1H,7H2,(H,8,9)(H,10,11)
InChIKeyXTXKHRCGLCASOU-UHFFFAOYSA-N
MW187.18 g/mol
LogP0.73
Rot. Bonds2

About 3-aminothiophene-2,5-dicarboxylic acid

3-aminothiophene-2,5-dicarboxylic acid (PubChem CID 68557502) has the molecular formula C6H5NO4S and a molecular weight of 187.18 g/mol. Its IUPAC name is 3-aminothiophene-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3-aminothiophene-2,5-dicarboxylic acid
PubChem CID68557502
Molecular FormulaC6H5NO4S
Molecular Weight187.18 g/mol
Exact Mass186.99
IUPAC Name3-aminothiophene-2,5-dicarboxylic acid
SMILESNc1cc(C(=O)O)sc1C(=O)O
InChIInChI=1S/C6H5NO4S/c7-2-1-3(5(8)9)12-4(2)6(10)11/h1H,7H2,(H,8,9)(H,10,11)
InChIKeyXTXKHRCGLCASOU-UHFFFAOYSA-N
XLogP0.73
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.18
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-aminothiophene-2,5-dicarboxylic acid?
The IUPAC name of 3-aminothiophene-2,5-dicarboxylic acid (CID 68557502) is 3-aminothiophene-2,5-dicarboxylic acid.
What is the SMILES notation for 3-aminothiophene-2,5-dicarboxylic acid?
The canonical SMILES for 3-aminothiophene-2,5-dicarboxylic acid is Nc1cc(C(=O)O)sc1C(=O)O.
What is the InChIKey of 3-aminothiophene-2,5-dicarboxylic acid?
The InChIKey is XTXKHRCGLCASOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4S/c7-2-1-3(5(8)9)12-4(2)6(10)11/h1H,7H2,(H,8,9)(H,10,11).
What are the key properties of 3-aminothiophene-2,5-dicarboxylic acid?
3-aminothiophene-2,5-dicarboxylic acid has a molecular weight of 187.18 g/mol, XLogP of 0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminothiophene-2,5-dicarboxylic acid is sourced from PubChem (CID 68557502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).