ethyl 4-(4-fluorophenyl)-5-oxo-3-sulfanylidene-2H-pyrazine-6-carboxylate

C13H11FN2O3S — CID 167635363

IUPACethyl 4-(4-fluorophenyl)-5-oxo-3-sulfanylidene-2H-pyrazine-6-carboxylate
SMILESCCOC(=O)C1=NCC(=S)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C13H11FN2O3S/c1-2-19-13(18)11-12(17)16(10(20)7-15-11)9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3
InChIKeyOJZNSBWGMLGNLU-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.50
Rot. Bonds3

About ethyl 4-(4-fluorophenyl)-5-oxo-3-sulfanylidene-2H-pyrazine-6-carboxylate

ethyl 4-(4-fluorophenyl)-5-oxo-3-sulfanylidene-2H-pyrazine-6-carboxylate (PubChem CID 167635363) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-5-oxo-3-sulfanylidene-2H-pyrazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-5-oxo-3-sulfanylidene-2H-pyrazine-6-carboxylate
PubChem CID167635363
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Nameethyl 4-(4-fluorophenyl)-5-oxo-3-sulfanylidene-2H-pyrazine-6-carboxylate
SMILESCCOC(=O)C1=NCC(=S)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C13H11FN2O3S/c1-2-19-13(18)11-12(17)16(10(20)7-15-11)9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3
InChIKeyOJZNSBWGMLGNLU-UHFFFAOYSA-N
XLogP1.50
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
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-(4-fluorophenyl)-5-oxo-3-sulfanylidene-2H-pyrazine-6-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-5-oxo-3-sulfanylidene-2H-pyrazine-6-carboxylate (CID 167635363) is ethyl 4-(4-fluorophenyl)-5-oxo-3-sulfanylidene-2H-pyrazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-5-oxo-3-sulfanylidene-2H-pyrazine-6-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-5-oxo-3-sulfanylidene-2H-pyrazine-6-carboxylate is CCOC(=O)C1=NCC(=S)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-5-oxo-3-sulfanylidene-2H-pyrazine-6-carboxylate?
The InChIKey is OJZNSBWGMLGNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c1-2-19-13(18)11-12(17)16(10(20)7-15-11)9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-5-oxo-3-sulfanylidene-2H-pyrazine-6-carboxylate?
ethyl 4-(4-fluorophenyl)-5-oxo-3-sulfanylidene-2H-pyrazine-6-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-5-oxo-3-sulfanylidene-2H-pyrazine-6-carboxylate is sourced from PubChem (CID 167635363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).