[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate

C17H11N3O4S — CID 168589613

IUPAC[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate
SMILESCSc1nc(-c2cccc(OC(=O)c3ccco3)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H11N3O4S/c1-25-17-19-14(12(9-18)15(21)20-17)10-4-2-5-11(8-10)24-16(22)13-6-3-7-23-13/h2-8H,1H3,(H,19,20,21)
InChIKeyYEZONTKDRCCVHF-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.84
Rot. Bonds4

About [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate

[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate (PubChem CID 168589613) has the molecular formula C17H11N3O4S and a molecular weight of 353.36 g/mol. Its IUPAC name is [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate
PubChem CID168589613
Molecular FormulaC17H11N3O4S
Molecular Weight353.36 g/mol
Exact Mass353.05
IUPAC Name[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate
SMILESCSc1nc(-c2cccc(OC(=O)c3ccco3)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H11N3O4S/c1-25-17-19-14(12(9-18)15(21)20-17)10-4-2-5-11(8-10)24-16(22)13-6-3-7-23-13/h2-8H,1H3,(H,19,20,21)
InChIKeyYEZONTKDRCCVHF-UHFFFAOYSA-N
XLogP2.84
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate
CID 168589741
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] cyclopropanecarboxylate
CID 168589611
4-[3-(cyanomethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588095
4-[3-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590161
ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate
CID 168588098
4-[3-(2-bromoethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588743
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-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588149
4-[3-(4-ethylphenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587787
2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
CID 136795080
2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile
CID 168587848

Frequently Asked Questions

What is the IUPAC name of [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate?
The IUPAC name of [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate (CID 168589613) is [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate.
What is the SMILES notation for [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate?
The canonical SMILES for [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate is CSc1nc(-c2cccc(OC(=O)c3ccco3)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate?
The InChIKey is YEZONTKDRCCVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4S/c1-25-17-19-14(12(9-18)15(21)20-17)10-4-2-5-11(8-10)24-16(22)13-6-3-7-23-13/h2-8H,1H3,(H,19,20,21).
What are the key properties of [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate?
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate has a molecular weight of 353.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate is sourced from PubChem (CID 168589613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).