N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide

C16H15N5O2S — CID 23101869

IUPACN-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
SMILESCC(=O)c1ccc(NC(=O)C(C)Sc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C16H15N5O2S/c1-9(22)11-3-5-12(6-4-11)21-15(23)10(2)24-16-13-14(18-7-17-13)19-8-20-16/h3-8,10H,1-2H3,(H,21,23)(H,17,18,19,20)
InChIKeyFGKQBZUFCZBQAK-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.67
Rot. Bonds5

About N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide

N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide (PubChem CID 23101869) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
PubChem CID23101869
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC NameN-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
SMILESCC(=O)c1ccc(NC(=O)C(C)Sc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C16H15N5O2S/c1-9(22)11-3-5-12(6-4-11)21-15(23)10(2)24-16-13-14(18-7-17-13)19-8-20-16/h3-8,10H,1-2H3,(H,21,23)(H,17,18,19,20)
InChIKeyFGKQBZUFCZBQAK-UHFFFAOYSA-N
XLogP2.67
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 41063647
(2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900661
(2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 124566871
(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851
(2R)-N-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900081
1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone
CID 62253424
(2R)-N-(4-acetylphenyl)-2-phenylsulfanylpropanamide
CID 2501504
N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135410556
(2R)-N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135783764
N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide
CID 980154
(2R)-N-(4-acetylphenyl)-2-(4-bromophenyl)sulfanylpropanamide
CID 2561528
(2R)-N-(4-acetylphenyl)-2-(2,6-dichlorophenyl)sulfanylpropanamide
CID 7847771

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide?
The IUPAC name of N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide (CID 23101869) is N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide?
The canonical SMILES for N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide is CC(=O)c1ccc(NC(=O)C(C)Sc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide?
The InChIKey is FGKQBZUFCZBQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-9(22)11-3-5-12(6-4-11)21-15(23)10(2)24-16-13-14(18-7-17-13)19-8-20-16/h3-8,10H,1-2H3,(H,21,23)(H,17,18,19,20).
What are the key properties of N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide?
N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide has a molecular weight of 341.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide is sourced from PubChem (CID 23101869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).