[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

C23H23N3O6S2 — CID 12005847

IUPAC[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)co2)n1
InChIInChI=1S/C23H23N3O6S2/c1-15-11-16(2)25-23(24-15)33-14-18-12-20(27)21(13-31-18)32-22(28)17-5-7-19(8-6-17)34(29,30)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10,14H2,1-2H3
InChIKeyXZGWRSCGNNAMQH-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.34
Rot. Bonds7

About [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 12005847) has the molecular formula C23H23N3O6S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID12005847
Molecular FormulaC23H23N3O6S2
Molecular Weight501.59 g/mol
Exact Mass501.10
IUPAC Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)co2)n1
InChIInChI=1S/C23H23N3O6S2/c1-15-11-16(2)25-23(24-15)33-14-18-12-20(27)21(13-31-18)32-22(28)17-5-7-19(8-6-17)34(29,30)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10,14H2,1-2H3
InChIKeyXZGWRSCGNNAMQH-UHFFFAOYSA-N
XLogP3.34
TPSA119.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate with MolForge

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Launch Full Analysis

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
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
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate
CID 7217913
[6-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-fluorobenzoate
CID 7217908
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-(pyrrolidin-1-ylsulfonyl)benzoate
CID 16832372

Frequently Asked Questions

What is the IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 12005847) is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)co2)n1.
What is the InChIKey of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is XZGWRSCGNNAMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S2/c1-15-11-16(2)25-23(24-15)33-14-18-12-20(27)21(13-31-18)32-22(28)17-5-7-19(8-6-17)34(29,30)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10,14H2,1-2H3.
What are the key properties of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 501.59 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 12005847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).