N-(3-methylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide

C14H13N5OS — CID 851601

IUPACN-(3-methylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESCc1cccc(NC(=O)CSc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C14H13N5OS/c1-9-3-2-4-10(5-9)19-11(20)6-21-14-12-13(16-7-15-12)17-8-18-14/h2-5,7-8H,6H2,1H3,(H,19,20)(H,15,16,17,18)
InChIKeyZTSIELNQFGLCGN-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.39
Rot. Bonds4

About N-(3-methylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide

N-(3-methylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide (PubChem CID 851601) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
PubChem CID851601
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC NameN-(3-methylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESCc1cccc(NC(=O)CSc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C14H13N5OS/c1-9-3-2-4-10(5-9)19-11(20)6-21-14-12-13(16-7-15-12)17-8-18-14/h2-5,7-8H,6H2,1H3,(H,19,20)(H,15,16,17,18)
InChIKeyZTSIELNQFGLCGN-UHFFFAOYSA-N
XLogP2.39
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The IUPAC name of N-(3-methylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide (CID 851601) is N-(3-methylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide is Cc1cccc(NC(=O)CSc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-(3-methylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The InChIKey is ZTSIELNQFGLCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-9-3-2-4-10(5-9)19-11(20)6-21-14-12-13(16-7-15-12)17-8-18-14/h2-5,7-8H,6H2,1H3,(H,19,20)(H,15,16,17,18).
What are the key properties of N-(3-methylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
N-(3-methylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide has a molecular weight of 299.36 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide is sourced from PubChem (CID 851601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).