[3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate

C24H22N2O6S — CID 24769854

IUPAC[3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate
SMILESCc1cn(C2SCC2(COC(=O)c2ccccc2)COC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H22N2O6S/c1-16-12-26(23(30)25-19(16)27)22-24(15-33-22,13-31-20(28)17-8-4-2-5-9-17)14-32-21(29)18-10-6-3-7-11-18/h2-12,22H,13-15H2,1H3,(H,25,27,30)
InChIKeyVBUWXJDTDRCCNG-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.79
Rot. Bonds7

About [3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate

[3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate (PubChem CID 24769854) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is [3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate
PubChem CID24769854
Molecular FormulaC24H22N2O6S
Molecular Weight466.52 g/mol
Exact Mass466.12
IUPAC Name[3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate
SMILESCc1cn(C2SCC2(COC(=O)c2ccccc2)COC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H22N2O6S/c1-16-12-26(23(30)25-19(16)27)22-24(15-33-22,13-31-20(28)17-8-4-2-5-9-17)14-32-21(29)18-10-6-3-7-11-18/h2-12,22H,13-15H2,1H3,(H,25,27,30)
InChIKeyVBUWXJDTDRCCNG-UHFFFAOYSA-N
XLogP2.79
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3R,5R)-2-ethynyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11588761
[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
CID 19694885
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[(2R,3S,5S)-3-benzoyloxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10050096
[3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 123879711
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106
[5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl 4-phenylbenzoate
CID 123191528
1-[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 132558163
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate
CID 14552691
[(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate
CID 101119425

Frequently Asked Questions

What is the IUPAC name of [3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate?
The IUPAC name of [3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate (CID 24769854) is [3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate.
What is the SMILES notation for [3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate?
The canonical SMILES for [3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate is Cc1cn(C2SCC2(COC(=O)c2ccccc2)COC(=O)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate?
The InChIKey is VBUWXJDTDRCCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S/c1-16-12-26(23(30)25-19(16)27)22-24(15-33-22,13-31-20(28)17-8-4-2-5-9-17)14-32-21(29)18-10-6-3-7-11-18/h2-12,22H,13-15H2,1H3,(H,25,27,30).
What are the key properties of [3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate?
[3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate has a molecular weight of 466.52 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate is sourced from PubChem (CID 24769854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).