ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate

C16H15N3O4S — CID 168588098

IUPACethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate
SMILESCCOC(=O)COc1cccc(-c2nc(SC)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C16H15N3O4S/c1-3-22-13(20)9-23-11-6-4-5-10(7-11)14-12(8-17)15(21)19-16(18-14)24-2/h4-7H,3,9H2,1-2H3,(H,18,19,21)
InChIKeyIPZKNKMNJIPWGA-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.97
Rot. Bonds6

About ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate

ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate (PubChem CID 168588098) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate
PubChem CID168588098
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Nameethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate
SMILESCCOC(=O)COc1cccc(-c2nc(SC)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C16H15N3O4S/c1-3-22-13(20)9-23-11-6-4-5-10(7-11)14-12(8-17)15(21)19-16(18-14)24-2/h4-7H,3,9H2,1-2H3,(H,18,19,21)
InChIKeyIPZKNKMNJIPWGA-UHFFFAOYSA-N
XLogP1.97
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Analyze ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate with MolForge

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

Launch Full Analysis

Related Compounds

4-[3-(cyanomethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588095
4-[3-(2-bromoethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588743
4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588149
4-[3-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587520
methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate
CID 168588627
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590315
4-[3-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590161
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] cyclopropanecarboxylate
CID 168589611
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate
CID 168589613
methyl 2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetate
CID 168589932
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-ethoxyphenyl]boronic acid
CID 168590154
4-[3-(4-ethylphenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587787

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate?
The IUPAC name of ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate (CID 168588098) is ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate is CCOC(=O)COc1cccc(-c2nc(SC)[nH]c(=O)c2C#N)c1.
What is the InChIKey of ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate?
The InChIKey is IPZKNKMNJIPWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-3-22-13(20)9-23-11-6-4-5-10(7-11)14-12(8-17)15(21)19-16(18-14)24-2/h4-7H,3,9H2,1-2H3,(H,18,19,21).
What are the key properties of ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate?
ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate has a molecular weight of 345.38 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate is sourced from PubChem (CID 168588098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).