ethyl 4-oxo-2-sulfanylidenepyrimidine-1-carboxylate

C7H8N2O3S — CID 54283407

IUPACethyl 4-oxo-2-sulfanylidenepyrimidine-1-carboxylate
SMILESCCOC(=O)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C7H8N2O3S/c1-2-12-7(11)9-4-3-5(10)8-6(9)13/h3-4H,2H2,1H3,(H,8,10,13)
InChIKeyRSKGGUUZPHKJJR-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.91
Rot. Bonds1

About ethyl 4-oxo-2-sulfanylidenepyrimidine-1-carboxylate

ethyl 4-oxo-2-sulfanylidenepyrimidine-1-carboxylate (PubChem CID 54283407) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is ethyl 4-oxo-2-sulfanylidenepyrimidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-sulfanylidenepyrimidine-1-carboxylate
PubChem CID54283407
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Nameethyl 4-oxo-2-sulfanylidenepyrimidine-1-carboxylate
SMILESCCOC(=O)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C7H8N2O3S/c1-2-12-7(11)9-4-3-5(10)8-6(9)13/h3-4H,2H2,1H3,(H,8,10,13)
InChIKeyRSKGGUUZPHKJJR-UHFFFAOYSA-N
XLogP0.91
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 4-oxo-2-sulfanylidenepyrimidine-1-carboxylate?
The IUPAC name of ethyl 4-oxo-2-sulfanylidenepyrimidine-1-carboxylate (CID 54283407) is ethyl 4-oxo-2-sulfanylidenepyrimidine-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-sulfanylidenepyrimidine-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-sulfanylidenepyrimidine-1-carboxylate is CCOC(=O)n1ccc(=O)[nH]c1=S.
What is the InChIKey of ethyl 4-oxo-2-sulfanylidenepyrimidine-1-carboxylate?
The InChIKey is RSKGGUUZPHKJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-2-12-7(11)9-4-3-5(10)8-6(9)13/h3-4H,2H2,1H3,(H,8,10,13).
What are the key properties of ethyl 4-oxo-2-sulfanylidenepyrimidine-1-carboxylate?
ethyl 4-oxo-2-sulfanylidenepyrimidine-1-carboxylate has a molecular weight of 200.22 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-sulfanylidenepyrimidine-1-carboxylate is sourced from PubChem (CID 54283407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).