6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid

C7H3N3O5S — CID 59298464

IUPAC6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2sc([N+](=O)[O-])cc2c(=O)[nH]1
InChIInChI=1S/C7H3N3O5S/c11-5-2-1-3(10(14)15)16-6(2)9-4(8-5)7(12)13/h1H,(H,12,13)(H,8,9,11)
InChIKeyZAOCTLGREYHQLW-UHFFFAOYSA-N
MW241.18 g/mol
LogP0.59
Rot. Bonds2

About 6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid

6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid (PubChem CID 59298464) has the molecular formula C7H3N3O5S and a molecular weight of 241.18 g/mol. Its IUPAC name is 6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
PubChem CID59298464
Molecular FormulaC7H3N3O5S
Molecular Weight241.18 g/mol
Exact Mass240.98
IUPAC Name6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2sc([N+](=O)[O-])cc2c(=O)[nH]1
InChIInChI=1S/C7H3N3O5S/c11-5-2-1-3(10(14)15)16-6(2)9-4(8-5)7(12)13/h1H,(H,12,13)(H,8,9,11)
InChIKeyZAOCTLGREYHQLW-UHFFFAOYSA-N
XLogP0.59
TPSA126.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid (CID 59298464) is 6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid is O=C(O)c1nc2sc([N+](=O)[O-])cc2c(=O)[nH]1.
What is the InChIKey of 6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The InChIKey is ZAOCTLGREYHQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O5S/c11-5-2-1-3(10(14)15)16-6(2)9-4(8-5)7(12)13/h1H,(H,12,13)(H,8,9,11).
What are the key properties of 6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid has a molecular weight of 241.18 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 59298464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).