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

C19H16N2O5S — CID 7217884

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIInChI=1S/C19H16N2O5S/c1-2-24-14-6-4-13(5-7-14)18(23)26-17-11-25-15(10-16(17)22)12-27-19-20-8-3-9-21-19/h3-11H,2,12H2,1H3
InChIKeyOVGWDLMJFJAXEP-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.34
Rot. Bonds7

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

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-ethoxybenzoate (PubChem CID 7217884) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-ethoxybenzoate
PubChem CID7217884
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIInChI=1S/C19H16N2O5S/c1-2-24-14-6-4-13(5-7-14)18(23)26-17-11-25-15(10-16(17)22)12-27-19-20-8-3-9-21-19/h3-11H,2,12H2,1H3
InChIKeyOVGWDLMJFJAXEP-UHFFFAOYSA-N
XLogP3.34
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-{4-[2-(2-Pyrimidinylthio)ethoxy]phenyl}-1-propanone
CID 2199948
1-[4-[3-(4-Pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 155523039
1-[4-[3-(4-Pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 155541779
S-pyrimidin-2-yl 5-phenylfuran-2-carbothioate
CID 168275028
2-Oxo-2-[(pyrimidin-2-yl)amino]ethyl 4-(trifluoromethoxy)benzoate
CID 9441888
[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
Ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 654948
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-ethoxybenzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-ethoxybenzoate (CID 7217884) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-ethoxybenzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-ethoxybenzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-ethoxybenzoate?
The InChIKey is OVGWDLMJFJAXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-2-24-14-6-4-13(5-7-14)18(23)26-17-11-25-15(10-16(17)22)12-27-19-20-8-3-9-21-19/h3-11H,2,12H2,1H3.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-ethoxybenzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-ethoxybenzoate has a molecular weight of 384.41 g/mol, XLogP of 3.34, 7 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-ethoxybenzoate is sourced from PubChem (CID 7217884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).