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

C8H10N2O3S — CID 3980156

IUPACethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c(=S)n(C)c1=O
InChIInChI=1S/C8H10N2O3S/c1-3-13-7(12)5-4-9-8(14)10(2)6(5)11/h4H,3H2,1-2H3,(H,9,14)
InChIKeyIYOAWKWLGAFZCQ-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.62
Rot. Bonds2

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

ethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 3980156) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is ethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID3980156
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Nameethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c(=S)n(C)c1=O
InChIInChI=1S/C8H10N2O3S/c1-3-13-7(12)5-4-9-8(14)10(2)6(5)11/h4H,3H2,1-2H3,(H,9,14)
InChIKeyIYOAWKWLGAFZCQ-UHFFFAOYSA-N
XLogP0.62
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 3980156) is ethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c(=S)n(C)c1=O.
What is the InChIKey of ethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is IYOAWKWLGAFZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-3-13-7(12)5-4-9-8(14)10(2)6(5)11/h4H,3H2,1-2H3,(H,9,14).
What are the key properties of ethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
ethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 214.25 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3980156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).