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

C22H19N3O5S — CID 131730078

IUPAC[(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
SMILESO=C(Nc1ccn(C2CO[C@H](COC(=O)c3ccccc3)S2)c(=O)n1)c1ccccc1
InChIInChI=1S/C22H19N3O5S/c26-20(15-7-3-1-4-8-15)23-17-11-12-25(22(28)24-17)18-13-29-19(31-18)14-30-21(27)16-9-5-2-6-10-16/h1-12,18-19H,13-14H2,(H,23,24,26,28)/t18?,19-/m0/s1
InChIKeyXQBRZRVPNRAYOW-GGYWPGCISA-N
MW437.48 g/mol
LogP2.94
Rot. Bonds6

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

[(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate (PubChem CID 131730078) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is [(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
PubChem CID131730078
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name[(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
SMILESO=C(Nc1ccn(C2CO[C@H](COC(=O)c3ccccc3)S2)c(=O)n1)c1ccccc1
InChIInChI=1S/C22H19N3O5S/c26-20(15-7-3-1-4-8-15)23-17-11-12-25(22(28)24-17)18-13-29-19(31-18)14-30-21(27)16-9-5-2-6-10-16/h1-12,18-19H,13-14H2,(H,23,24,26,28)/t18?,19-/m0/s1
InChIKeyXQBRZRVPNRAYOW-GGYWPGCISA-N
XLogP2.94
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 68776279
[4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 68717115
[(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate
CID 101025750
[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate
CID 20871291
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-methylideneoxolan-2-yl]methyl benzoate
CID 11786168
[(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 97487692
[5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methoxybenzoate
CID 155887060
1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one
CID 59608981
N-[1-[(2R,4S)-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 504298
[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate
CID 130297988
N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide
CID 171341738
[(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 154810093

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate?
The IUPAC name of [(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate (CID 131730078) is [(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate is O=C(Nc1ccn(C2CO[C@H](COC(=O)c3ccccc3)S2)c(=O)n1)c1ccccc1.
What is the InChIKey of [(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate?
The InChIKey is XQBRZRVPNRAYOW-GGYWPGCISA-N. The full InChI is InChI=1S/C22H19N3O5S/c26-20(15-7-3-1-4-8-15)23-17-11-12-25(22(28)24-17)18-13-29-19(31-18)14-30-21(27)16-9-5-2-6-10-16/h1-12,18-19H,13-14H2,(H,23,24,26,28)/t18?,19-/m0/s1.
What are the key properties of [(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate?
[(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate has a molecular weight of 437.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate is sourced from PubChem (CID 131730078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).