[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methoxybenzoate

C18H14N2O5S — CID 7217878

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIInChI=1S/C18H14N2O5S/c1-23-13-5-3-12(4-6-13)17(22)25-16-10-24-14(9-15(16)21)11-26-18-19-7-2-8-20-18/h2-10H,11H2,1H3
InChIKeyJGVYCKRYIBJFPK-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.95
Rot. Bonds6

About [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methoxybenzoate

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methoxybenzoate (PubChem CID 7217878) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methoxybenzoate
PubChem CID7217878
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIInChI=1S/C18H14N2O5S/c1-23-13-5-3-12(4-6-13)17(22)25-16-10-24-14(9-15(16)21)11-26-18-19-7-2-8-20-18/h2-10H,11H2,1H3
InChIKeyJGVYCKRYIBJFPK-UHFFFAOYSA-N
XLogP2.95
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(Pyrimidin-2-yloxy)benzaldehyde
CID 2763562
[4-Oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate
CID 7217990
1-{4-[2-(2-Pyrimidinylthio)ethoxy]phenyl}-1-propanone
CID 2199948
S-pyrimidin-2-yl 5-phenylfuran-2-carbothioate
CID 168275028
2-Oxo-2-[(pyrimidin-2-yl)amino]ethyl 4-(trifluoromethoxy)benzoate
CID 9441888
Phenyl-(4-pyrimidin-2-yloxyphenyl)methanone
CID 2539963
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate
CID 7217853
4-Cyanobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester
CID 46905029
4-(Pyrimidin-2-yloxy)-benzoic acid
CID 2763568
1-{4-Methoxy-3-[(pyrimidin-2-ylsulfanyl)methyl]phenyl}ethan-1-one
CID 2363732
(E)-4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 3-(3,4,5-trimethoxyphenyl)acrylate
CID 16194689
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 2,6-difluorobenzoate
CID 7217924

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methoxybenzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methoxybenzoate (CID 7217878) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methoxybenzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methoxybenzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methoxybenzoate?
The InChIKey is JGVYCKRYIBJFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S/c1-23-13-5-3-12(4-6-13)17(22)25-16-10-24-14(9-15(16)21)11-26-18-19-7-2-8-20-18/h2-10H,11H2,1H3.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methoxybenzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methoxybenzoate has a molecular weight of 370.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 7217878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).