ethyl (2S)-3-acetylsulfanyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate

C12H16N2O5S — CID 134961273

IUPACethyl (2S)-3-acetylsulfanyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
SMILESCCOC(=O)[C@@H](CSC(C)=O)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N2O5S/c1-4-19-11(17)9(6-20-8(3)15)14-5-7(2)10(16)13-12(14)18/h5,9H,4,6H2,1-3H3,(H,13,16,18)/t9-/m1/s1
InChIKeyNGECOMKDRUHEDG-SECBINFHSA-N
MW300.34 g/mol
LogP0.23
Rot. Bonds5

About ethyl (2S)-3-acetylsulfanyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate

ethyl (2S)-3-acetylsulfanyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate (PubChem CID 134961273) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is ethyl (2S)-3-acetylsulfanyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-acetylsulfanyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
PubChem CID134961273
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Nameethyl (2S)-3-acetylsulfanyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
SMILESCCOC(=O)[C@@H](CSC(C)=O)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N2O5S/c1-4-19-11(17)9(6-20-8(3)15)14-5-7(2)10(16)13-12(14)18/h5,9H,4,6H2,1-3H3,(H,13,16,18)/t9-/m1/s1
InChIKeyNGECOMKDRUHEDG-SECBINFHSA-N
XLogP0.23
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2S)-3-acetylsulfanyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate 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 (2S)-3-acetylsulfanyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate?
The IUPAC name of ethyl (2S)-3-acetylsulfanyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate (CID 134961273) is ethyl (2S)-3-acetylsulfanyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate.
What is the SMILES notation for ethyl (2S)-3-acetylsulfanyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate?
The canonical SMILES for ethyl (2S)-3-acetylsulfanyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate is CCOC(=O)[C@@H](CSC(C)=O)n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of ethyl (2S)-3-acetylsulfanyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate?
The InChIKey is NGECOMKDRUHEDG-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-4-19-11(17)9(6-20-8(3)15)14-5-7(2)10(16)13-12(14)18/h5,9H,4,6H2,1-3H3,(H,13,16,18)/t9-/m1/s1.
What are the key properties of ethyl (2S)-3-acetylsulfanyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate?
ethyl (2S)-3-acetylsulfanyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate has a molecular weight of 300.34 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-acetylsulfanyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 134961273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).