[4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate

C22H18FN3O5S — CID 68717115

IUPAC[4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
SMILESO=C(Nc1nc(=O)n(C2COC(COC(=O)c3ccccc3)S2)cc1F)c1ccccc1
InChIInChI=1S/C22H18FN3O5S/c23-16-11-26(22(29)25-19(16)24-20(27)14-7-3-1-4-8-14)17-12-30-18(32-17)13-31-21(28)15-9-5-2-6-10-15/h1-11,17-18H,12-13H2,(H,24,25,27,29)
InChIKeySAAYTTIZMJCRNY-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.08
Rot. Bonds6

About [4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate

[4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate (PubChem CID 68717115) has the molecular formula C22H18FN3O5S and a molecular weight of 455.47 g/mol. Its IUPAC name is [4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
PubChem CID68717115
Molecular FormulaC22H18FN3O5S
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC Name[4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
SMILESO=C(Nc1nc(=O)n(C2COC(COC(=O)c3ccccc3)S2)cc1F)c1ccccc1
InChIInChI=1S/C22H18FN3O5S/c23-16-11-26(22(29)25-19(16)24-20(27)14-7-3-1-4-8-14)17-12-30-18(32-17)13-31-21(28)15-9-5-2-6-10-15/h1-11,17-18H,12-13H2,(H,24,25,27,29)
InChIKeySAAYTTIZMJCRNY-UHFFFAOYSA-N
XLogP3.08
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 131730078
[(2S,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 68776279
N-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide
CID 56626942
[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
CID 23588775
[(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate
CID 163488154
N-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide
CID 20803014
1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one
CID 59608981
[(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate
CID 129318805
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate
CID 20871291
4-ethyl-N-[5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10193746
4-benzamido-5-fluoro-2-oxo-N-propylpyrimidine-1-carboxamide
CID 58138331

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate?
The IUPAC name of [4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate (CID 68717115) is [4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate.
What is the SMILES notation for [4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate?
The canonical SMILES for [4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate is O=C(Nc1nc(=O)n(C2COC(COC(=O)c3ccccc3)S2)cc1F)c1ccccc1.
What is the InChIKey of [4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate?
The InChIKey is SAAYTTIZMJCRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O5S/c23-16-11-26(22(29)25-19(16)24-20(27)14-7-3-1-4-8-14)17-12-30-18(32-17)13-31-21(28)15-9-5-2-6-10-15/h1-11,17-18H,12-13H2,(H,24,25,27,29).
What are the key properties of [4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate?
[4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate has a molecular weight of 455.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate is sourced from PubChem (CID 68717115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).