2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide

C16H17N5O2S — CID 135969766

IUPAC2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(C)c2)nc2c(=O)[nH]cnc21
InChIInChI=1S/C16H17N5O2S/c1-3-21-14-13(15(23)18-9-17-14)20-16(21)24-8-12(22)19-11-6-4-5-10(2)7-11/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23)
InChIKeyQAMRIKCEPYNFPP-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.18
Rot. Bonds5

About 2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide

2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 135969766) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID135969766
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(C)c2)nc2c(=O)[nH]cnc21
InChIInChI=1S/C16H17N5O2S/c1-3-21-14-13(15(23)18-9-17-14)20-16(21)24-8-12(22)19-11-6-4-5-10(2)7-11/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23)
InChIKeyQAMRIKCEPYNFPP-UHFFFAOYSA-N
XLogP2.18
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135647944
N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide
CID 135648034
N-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
CID 135647949
2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 855728
N-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
CID 135647940
N-(2-ethylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
CID 135647904
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4023841
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 701583
N-(3-methylphenyl)-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287593
N-(2-chloro-4-methylphenyl)-2-[[6-oxo-9-(oxolan-2-ylmethyl)-1H-purin-8-yl]sulfanyl]acetamide
CID 135645488
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7855403
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1079677

Frequently Asked Questions

What is the IUPAC name of 2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide (CID 135969766) is 2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide is CCn1c(SCC(=O)Nc2cccc(C)c2)nc2c(=O)[nH]cnc21.
What is the InChIKey of 2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is QAMRIKCEPYNFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-3-21-14-13(15(23)18-9-17-14)20-16(21)24-8-12(22)19-11-6-4-5-10(2)7-11/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23).
What are the key properties of 2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 343.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 135969766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).