N-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide

C16H15N5O3S — CID 135647940

IUPACN-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)cc1
InChIInChI=1S/C16H15N5O3S/c1-9(22)10-3-5-11(6-4-10)19-12(23)7-25-16-20-13-14(21(16)2)17-8-18-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,23)(H,17,18,24)
InChIKeyGMUVRLXQBFCUME-UHFFFAOYSA-N
MW357.40 g/mol
LogP1.59
Rot. Bonds5

About N-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide

N-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide (PubChem CID 135647940) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
PubChem CID135647940
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC NameN-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)cc1
InChIInChI=1S/C16H15N5O3S/c1-9(22)10-3-5-11(6-4-10)19-12(23)7-25-16-20-13-14(21(16)2)17-8-18-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,23)(H,17,18,24)
InChIKeyGMUVRLXQBFCUME-UHFFFAOYSA-N
XLogP1.59
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
CID 135647949
2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135647944
N-(2-ethylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
CID 135647904
N-(4-acetylphenyl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetamide
CID 3214197
N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide
CID 135648034
2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 135969766
N-(4-acetylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2637154
N-(4-acetylphenyl)-2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17344870
N-(4-acetylphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135437935
N-(4-acetylphenyl)-2-(3-ethyl-7-methyl-4-oxopyrimido[4,5-d]pyrimidin-2-yl)sulfanylacetamide
CID 46397352
methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 26843127
acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate
CID 136500306

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide (CID 135647940) is N-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide?
The InChIKey is GMUVRLXQBFCUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-9(22)10-3-5-11(6-4-10)19-12(23)7-25-16-20-13-14(21(16)2)17-8-18-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,23)(H,17,18,24).
What are the key properties of N-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide has a molecular weight of 357.40 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide is sourced from PubChem (CID 135647940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).