[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-piperidin-1-ylsulfonylbenzoate

C22H21N3O6S2 — CID 18572379

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H21N3O6S2/c26-19-13-17(15-32-22-23-9-4-10-24-22)30-14-20(19)31-21(27)16-5-7-18(8-6-16)33(28,29)25-11-2-1-3-12-25/h4-10,13-14H,1-3,11-12,15H2
InChIKeyGCLVKADURYAHTP-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.12
Rot. Bonds7

About [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-piperidin-1-ylsulfonylbenzoate

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 18572379) has the molecular formula C22H21N3O6S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID18572379
Molecular FormulaC22H21N3O6S2
Molecular Weight487.56 g/mol
Exact Mass487.09
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H21N3O6S2/c26-19-13-17(15-32-22-23-9-4-10-24-22)30-14-20(19)31-21(27)16-5-7-18(8-6-16)33(28,29)25-11-2-1-3-12-25/h4-10,13-14H,1-3,11-12,15H2
InChIKeyGCLVKADURYAHTP-UHFFFAOYSA-N
XLogP3.12
TPSA119.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-(((4-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-(pyrrolidin-1-ylsulfonyl)benzoate
CID 12005825
6-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-(N,N-diethylsulfamoyl)benzoate
CID 12005826
6-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-oxo-4H-pyran-3-yl 4-(dimethylsulfamoyl)benzoate
CID 12006176
[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-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 2,6-difluorobenzoate
CID 7217924
6-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-(pyrrolidin-1-ylsulfonyl)benzoate
CID 12005847
6-(((4-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-(N,N-dimethylsulfamoyl)benzoate
CID 12006032
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-(N,N-dimethylsulfamoyl)benzoate
CID 16194671
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylbenzoate
CID 7217856
6-(((4-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 3-methylbenzoate
CID 7217859
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate
CID 7217862

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-piperidin-1-ylsulfonylbenzoate (CID 18572379) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-piperidin-1-ylsulfonylbenzoate is O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is GCLVKADURYAHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S2/c26-19-13-17(15-32-22-23-9-4-10-24-22)30-14-20(19)31-21(27)16-5-7-18(8-6-16)33(28,29)25-11-2-1-3-12-25/h4-10,13-14H,1-3,11-12,15H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-piperidin-1-ylsulfonylbenzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 487.56 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 18572379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).