N-(2-phenylethyl)-2-(7H-purin-6-ylsulfanyl)acetamide

C15H15N5OS — CID 805006

IUPACN-(2-phenylethyl)-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2nc[nH]c12)NCCc1ccccc1
InChIInChI=1S/C15H15N5OS/c21-12(16-7-6-11-4-2-1-3-5-11)8-22-15-13-14(18-9-17-13)19-10-20-15/h1-5,9-10H,6-8H2,(H,16,21)(H,17,18,19,20)
InChIKeyPJFSAKZOVMIDFE-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.80
Rot. Bonds6

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

N-(2-phenylethyl)-2-(7H-purin-6-ylsulfanyl)acetamide (PubChem CID 805006) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-(7H-purin-6-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-(7H-purin-6-ylsulfanyl)acetamide
PubChem CID805006
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC NameN-(2-phenylethyl)-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2nc[nH]c12)NCCc1ccccc1
InChIInChI=1S/C15H15N5OS/c21-12(16-7-6-11-4-2-1-3-5-11)8-22-15-13-14(18-9-17-13)19-10-20-15/h1-5,9-10H,6-8H2,(H,16,21)(H,17,18,19,20)
InChIKeyPJFSAKZOVMIDFE-UHFFFAOYSA-N
XLogP1.80
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The IUPAC name of N-(2-phenylethyl)-2-(7H-purin-6-ylsulfanyl)acetamide (CID 805006) is N-(2-phenylethyl)-2-(7H-purin-6-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2-phenylethyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The canonical SMILES for N-(2-phenylethyl)-2-(7H-purin-6-ylsulfanyl)acetamide is O=C(CSc1ncnc2nc[nH]c12)NCCc1ccccc1.
What is the InChIKey of N-(2-phenylethyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The InChIKey is PJFSAKZOVMIDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c21-12(16-7-6-11-4-2-1-3-5-11)8-22-15-13-14(18-9-17-13)19-10-20-15/h1-5,9-10H,6-8H2,(H,16,21)(H,17,18,19,20).
What are the key properties of N-(2-phenylethyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
N-(2-phenylethyl)-2-(7H-purin-6-ylsulfanyl)acetamide has a molecular weight of 313.39 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-(7H-purin-6-ylsulfanyl)acetamide is sourced from PubChem (CID 805006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).