[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate

C23H20FN3O5S — CID 130297988

IUPAC[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate
SMILESO=C(Nc1ccn(C2SC(CO)C(OC(=O)c3ccccc3)C2F)c(=O)n1)c1ccccc1
InChIInChI=1S/C23H20FN3O5S/c24-18-19(32-22(30)15-9-5-2-6-10-15)16(13-28)33-21(18)27-12-11-17(26-23(27)31)25-20(29)14-7-3-1-4-8-14/h1-12,16,18-19,21,28H,13H2,(H,25,26,29,31)
InChIKeyKYBXCLBWKSVGCK-UHFFFAOYSA-N
MW469.49 g/mol
LogP2.67
Rot. Bonds6

About [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate

[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate (PubChem CID 130297988) has the molecular formula C23H20FN3O5S and a molecular weight of 469.49 g/mol. Its IUPAC name is [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate.

Molecular Properties

Compound Name[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate
PubChem CID130297988
Molecular FormulaC23H20FN3O5S
Molecular Weight469.49 g/mol
Exact Mass469.11
IUPAC Name[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate
SMILESO=C(Nc1ccn(C2SC(CO)C(OC(=O)c3ccccc3)C2F)c(=O)n1)c1ccccc1
InChIInChI=1S/C23H20FN3O5S/c24-18-19(32-22(30)15-9-5-2-6-10-15)16(13-28)33-21(18)27-12-11-17(26-23(27)31)25-20(29)14-7-3-1-4-8-14/h1-12,16,18-19,21,28H,13H2,(H,25,26,29,31)
InChIKeyKYBXCLBWKSVGCK-UHFFFAOYSA-N
XLogP2.67
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate
CID 121315044
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 59289277
benzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 145072918
N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59628378
[(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate
CID 101025750
[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 140549413
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate
CID 132503492
[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate
CID 166955764
4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 91255075
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
[(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 131730078

Frequently Asked Questions

What is the IUPAC name of [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate?
The IUPAC name of [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate (CID 130297988) is [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate.
What is the SMILES notation for [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate?
The canonical SMILES for [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate is O=C(Nc1ccn(C2SC(CO)C(OC(=O)c3ccccc3)C2F)c(=O)n1)c1ccccc1.
What is the InChIKey of [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate?
The InChIKey is KYBXCLBWKSVGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O5S/c24-18-19(32-22(30)15-9-5-2-6-10-15)16(13-28)33-21(18)27-12-11-17(26-23(27)31)25-20(29)14-7-3-1-4-8-14/h1-12,16,18-19,21,28H,13H2,(H,25,26,29,31).
What are the key properties of [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate?
[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate has a molecular weight of 469.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate is sourced from PubChem (CID 130297988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).