2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide

C14H10F3N5OS — CID 980164

IUPAC2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncnc2nc[nH]c12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H10F3N5OS/c15-14(16,17)8-3-1-2-4-9(8)22-10(23)5-24-13-11-12(19-6-18-11)20-7-21-13/h1-4,6-7H,5H2,(H,22,23)(H,18,19,20,21)
InChIKeyUYAZRYIGSWJZSD-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.10
Rot. Bonds4

About 2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide

2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 980164) has the molecular formula C14H10F3N5OS and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID980164
Molecular FormulaC14H10F3N5OS
Molecular Weight353.33 g/mol
Exact Mass353.06
IUPAC Name2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncnc2nc[nH]c12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H10F3N5OS/c15-14(16,17)8-3-1-2-4-9(8)22-10(23)5-24-13-11-12(19-6-18-11)20-7-21-13/h1-4,6-7H,5H2,(H,22,23)(H,18,19,20,21)
InChIKeyUYAZRYIGSWJZSD-UHFFFAOYSA-N
XLogP3.10
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-((Phenylmethyl)thio)-9H-purine
CID 93558
6-Benzylthioguanine
CID 74644
Purine, 6-(m-fluorobenzylthio)-
CID 95109
Purine, 6-((p-fluorobenzyl)thio)-
CID 95108
Purine, 6-((o-nitrobenzyl)thio)-
CID 95844
6-phenethylsulfanyl-7H-purin-2-amine
CID 943044
2-{3H-Imidazo[4,5-B]pyridin-2-ylsulfanyl}-N-(2-phenylethyl)acetamide
CID 606016
N-(2-Ethylphenyl)-2-(3h-Imidazo[4,5-B]pyridin-2-Ylsulfanyl)acetamide
CID 1264291
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide
CID 1432270
2-[3-(1H-Benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-N-isopropyl-acetamide
CID 1432472
2-[3-(1H-Benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-N-tert-butyl-acetamide
CID 1432482
2-[3-[(4-Fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 6623682

Frequently Asked Questions

What is the IUPAC name of 2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide (CID 980164) is 2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1ncnc2nc[nH]c12)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UYAZRYIGSWJZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5OS/c15-14(16,17)8-3-1-2-4-9(8)22-10(23)5-24-13-11-12(19-6-18-11)20-7-21-13/h1-4,6-7H,5H2,(H,22,23)(H,18,19,20,21).
What are the key properties of 2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide?
2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 353.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 980164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).