benzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C23H22FN3O5S — CID 145072918

IUPACbenzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESO=C(Nc1ccn(C2SC(CO)CC2F)c(=O)n1)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C16H16FN3O3S.C7H6O2/c17-12-8-11(9-21)24-15(12)20-7-6-13(19-16(20)23)18-14(22)10-4-2-1-3-5-10;8-7(9)6-4-2-1-3-5-6/h1-7,11-12,15,21H,8-9H2,(H,18,19,22,23);1-5H,(H,8,9)
InChIKeyHSLGTMRWJRCHMV-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.21
Rot. Bonds5

About benzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

benzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 145072918) has the molecular formula C23H22FN3O5S and a molecular weight of 471.51 g/mol. Its IUPAC name is benzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound Namebenzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID145072918
Molecular FormulaC23H22FN3O5S
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Namebenzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESO=C(Nc1ccn(C2SC(CO)CC2F)c(=O)n1)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C16H16FN3O3S.C7H6O2/c17-12-8-11(9-21)24-15(12)20-7-6-13(19-16(20)23)18-14(22)10-4-2-1-3-5-10;8-7(9)6-4-2-1-3-5-6/h1-7,11-12,15,21H,8-9H2,(H,18,19,22,23);1-5H,(H,8,9)
InChIKeyHSLGTMRWJRCHMV-UHFFFAOYSA-N
XLogP3.21
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate
CID 130297988
N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59628378
N-[1-[(1S,2S,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101017194
[(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate
CID 121315044
N-[1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 678698
N-[1-[(2S,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10853795
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 59289277
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
N-[1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101240652
[(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate
CID 101025750
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
N-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 58940273

Frequently Asked Questions

What is the IUPAC name of benzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of benzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 145072918) is benzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for benzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for benzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is O=C(Nc1ccn(C2SC(CO)CC2F)c(=O)n1)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is HSLGTMRWJRCHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3S.C7H6O2/c17-12-8-11(9-21)24-15(12)20-7-6-13(19-16(20)23)18-14(22)10-4-2-1-3-5-10;8-7(9)6-4-2-1-3-5-6/h1-7,11-12,15,21H,8-9H2,(H,18,19,22,23);1-5H,(H,8,9).
What are the key properties of benzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
benzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 471.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 145072918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).