1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one

C14H11FN4OS — CID 62254158

IUPAC1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one
SMILESO=C(CSc1ncnc2nc[nH]c12)Cc1ccccc1F
InChIInChI=1S/C14H11FN4OS/c15-11-4-2-1-3-9(11)5-10(20)6-21-14-12-13(17-7-16-12)18-8-19-14/h1-4,7-8H,5-6H2,(H,16,17,18,19)
InChIKeyFXFOCQLYOPMPBW-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.40
Rot. Bonds5

About 1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one

1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one (PubChem CID 62254158) has the molecular formula C14H11FN4OS and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one
PubChem CID62254158
Molecular FormulaC14H11FN4OS
Molecular Weight302.33 g/mol
Exact Mass302.06
IUPAC Name1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one
SMILESO=C(CSc1ncnc2nc[nH]c12)Cc1ccccc1F
InChIInChI=1S/C14H11FN4OS/c15-11-4-2-1-3-9(11)5-10(20)6-21-14-12-13(17-7-16-12)18-8-19-14/h1-4,7-8H,5-6H2,(H,16,17,18,19)
InChIKeyFXFOCQLYOPMPBW-UHFFFAOYSA-N
XLogP2.40
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7H-purin-6-ylsulfanyl)pentan-2-one
CID 62255400
1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62254157
1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 680874
N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide
CID 726078
1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62253611
N-naphthalen-1-yl-2-(7H-purin-6-ylsulfanyl)acetamide
CID 21371017
2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid
CID 106698646
(2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900661
2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline
CID 62497271
2-(7H-purin-6-ylsulfanyl)-N-[5-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]pentyl]acetamide
CID 21026812
1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 56736233
2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid
CID 104825757

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one?
The IUPAC name of 1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one (CID 62254158) is 1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one?
The canonical SMILES for 1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one is O=C(CSc1ncnc2nc[nH]c12)Cc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one?
The InChIKey is FXFOCQLYOPMPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4OS/c15-11-4-2-1-3-9(11)5-10(20)6-21-14-12-13(17-7-16-12)18-8-19-14/h1-4,7-8H,5-6H2,(H,16,17,18,19).
What are the key properties of 1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one?
1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one has a molecular weight of 302.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one is sourced from PubChem (CID 62254158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).