ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

C11H14N2O5S — CID 7585616

IUPACethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)OC)nc(=O)[nH]c1C
InChIInChI=1S/C11H14N2O5S/c1-4-18-10(15)8-6(2)12-11(16)13-9(8)19-5-7(14)17-3/h4-5H2,1-3H3,(H,12,13,16)
InChIKeyXOVBTZRTCKPYCL-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.52
Rot. Bonds5

About ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 7585616) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID7585616
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Nameethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)OC)nc(=O)[nH]c1C
InChIInChI=1S/C11H14N2O5S/c1-4-18-10(15)8-6(2)12-11(16)13-9(8)19-5-7(14)17-3/h4-5H2,1-3H3,(H,12,13,16)
InChIKeyXOVBTZRTCKPYCL-UHFFFAOYSA-N
XLogP0.52
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-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 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 7585616) is ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SCC(=O)OC)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is XOVBTZRTCKPYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-4-18-10(15)8-6(2)12-11(16)13-9(8)19-5-7(14)17-3/h4-5H2,1-3H3,(H,12,13,16).
What are the key properties of ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 286.31 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7585616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).