ethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate

C13H12N2O3S — CID 3691990

IUPACethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C13H12N2O3S/c1-2-18-12(17)10-8-14-13(19)15(11(10)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,19)
InChIKeyIJSLDQROXVRCQS-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.07
Rot. Bonds3

About ethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate

ethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 3691990) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is ethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID3691990
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Nameethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C13H12N2O3S/c1-2-18-12(17)10-8-14-13(19)15(11(10)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,19)
InChIKeyIJSLDQROXVRCQS-UHFFFAOYSA-N
XLogP2.07
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.07
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-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 3691990) is ethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c(=S)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is IJSLDQROXVRCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-2-18-12(17)10-8-14-13(19)15(11(10)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,19).
What are the key properties of ethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
ethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 276.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3691990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).