1-ethyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid

C7H8N2O3S — CID 87162027

IUPAC1-ethyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)[nH]c1=S
InChIInChI=1S/C7H8N2O3S/c1-2-9-3-4(6(11)12)5(10)8-7(9)13/h3H,2H2,1H3,(H,11,12)(H,8,10,13)
InChIKeyQPGAHBCKVBSZLI-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.62
Rot. Bonds2

About 1-ethyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid

1-ethyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid (PubChem CID 87162027) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is 1-ethyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
PubChem CID87162027
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name1-ethyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)[nH]c1=S
InChIInChI=1S/C7H8N2O3S/c1-2-9-3-4(6(11)12)5(10)8-7(9)13/h3H,2H2,1H3,(H,11,12)(H,8,10,13)
InChIKeyQPGAHBCKVBSZLI-UHFFFAOYSA-N
XLogP0.62
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid?
The IUPAC name of 1-ethyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid (CID 87162027) is 1-ethyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid?
The canonical SMILES for 1-ethyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid is CCn1cc(C(=O)O)c(=O)[nH]c1=S.
What is the InChIKey of 1-ethyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid?
The InChIKey is QPGAHBCKVBSZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-2-9-3-4(6(11)12)5(10)8-7(9)13/h3H,2H2,1H3,(H,11,12)(H,8,10,13).
What are the key properties of 1-ethyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid?
1-ethyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid has a molecular weight of 200.22 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid is sourced from PubChem (CID 87162027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).