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

C21H19N3O6S2 — CID 16832372

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H19N3O6S2/c25-18-12-16(14-31-21-22-8-3-9-23-21)29-13-19(18)30-20(26)15-4-6-17(7-5-15)32(27,28)24-10-1-2-11-24/h3-9,12-13H,1-2,10-11,14H2
InChIKeyGVACLVFDIXNKMD-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.73
Rot. Bonds7

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

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 16832372) has the molecular formula C21H19N3O6S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID16832372
Molecular FormulaC21H19N3O6S2
Molecular Weight473.53 g/mol
Exact Mass473.07
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H19N3O6S2/c25-18-12-16(14-31-21-22-8-3-9-23-21)29-13-19(18)30-20(26)15-4-6-17(7-5-15)32(27,28)24-10-1-2-11-24/h3-9,12-13H,1-2,10-11,14H2
InChIKeyGVACLVFDIXNKMD-UHFFFAOYSA-N
XLogP2.73
TPSA119.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate 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-Oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate
CID 7217990
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

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 16832372) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is GVACLVFDIXNKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S2/c25-18-12-16(14-31-21-22-8-3-9-23-21)29-13-19(18)30-20(26)15-4-6-17(7-5-15)32(27,28)24-10-1-2-11-24/h3-9,12-13H,1-2,10-11,14H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 473.53 g/mol, XLogP of 2.73, 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-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16832372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).