1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone

C13H9FN4OS — CID 62253424

IUPAC1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ncnc3nc[nH]c23)c(F)c1
InChIInChI=1S/C13H9FN4OS/c1-7(19)8-2-3-10(9(14)4-8)20-13-11-12(16-5-15-11)17-6-18-13/h2-6H,1H3,(H,15,16,17,18)
InChIKeyQLXPPEDVWJVWNP-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.85
Rot. Bonds3

About 1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone

1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone (PubChem CID 62253424) has the molecular formula C13H9FN4OS and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone
PubChem CID62253424
Molecular FormulaC13H9FN4OS
Molecular Weight288.31 g/mol
Exact Mass288.05
IUPAC Name1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ncnc3nc[nH]c23)c(F)c1
InChIInChI=1S/C13H9FN4OS/c1-7(19)8-2-3-10(9(14)4-8)20-13-11-12(16-5-15-11)17-6-18-13/h2-6H,1H3,(H,15,16,17,18)
InChIKeyQLXPPEDVWJVWNP-UHFFFAOYSA-N
XLogP2.85
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
CID 63835945
1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanone
CID 60895654
4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide
CID 63357462
methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate
CID 726085
6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine
CID 514794
5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline
CID 63600025
N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 23101869
6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine
CID 114072791
(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851
3-bromo-4-(7H-purin-6-ylsulfanyl)aniline
CID 62253599
4-methyl-3-(7H-purin-6-ylsulfanyl)aniline
CID 62588886
2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid
CID 114888782

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone (CID 62253424) is 1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone is CC(=O)c1ccc(Sc2ncnc3nc[nH]c23)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone?
The InChIKey is QLXPPEDVWJVWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4OS/c1-7(19)8-2-3-10(9(14)4-8)20-13-11-12(16-5-15-11)17-6-18-13/h2-6H,1H3,(H,15,16,17,18).
What are the key properties of 1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone?
1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone has a molecular weight of 288.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 62253424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).