1-naphthalen-2-yl-2-(7H-purin-6-ylsulfanyl)ethanone

C17H12N4OS — CID 685070

IUPAC1-naphthalen-2-yl-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)c1ccc2ccccc2c1
InChIInChI=1S/C17H12N4OS/c22-14(13-6-5-11-3-1-2-4-12(11)7-13)8-23-17-15-16(19-9-18-15)20-10-21-17/h1-7,9-10H,8H2,(H,18,19,20,21)
InChIKeyVQMJJOYQKCIYGO-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.48
Rot. Bonds4

About 1-naphthalen-2-yl-2-(7H-purin-6-ylsulfanyl)ethanone

1-naphthalen-2-yl-2-(7H-purin-6-ylsulfanyl)ethanone (PubChem CID 685070) has the molecular formula C17H12N4OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 1-naphthalen-2-yl-2-(7H-purin-6-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-naphthalen-2-yl-2-(7H-purin-6-ylsulfanyl)ethanone
PubChem CID685070
Molecular FormulaC17H12N4OS
Molecular Weight320.38 g/mol
Exact Mass320.07
IUPAC Name1-naphthalen-2-yl-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)c1ccc2ccccc2c1
InChIInChI=1S/C17H12N4OS/c22-14(13-6-5-11-3-1-2-4-12(11)7-13)8-23-17-15-16(19-9-18-15)20-10-21-17/h1-7,9-10H,8H2,(H,18,19,20,21)
InChIKeyVQMJJOYQKCIYGO-UHFFFAOYSA-N
XLogP3.48
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-yl-2-(7H-purin-6-ylsulfanyl)ethanone?
The IUPAC name of 1-naphthalen-2-yl-2-(7H-purin-6-ylsulfanyl)ethanone (CID 685070) is 1-naphthalen-2-yl-2-(7H-purin-6-ylsulfanyl)ethanone.
What is the SMILES notation for 1-naphthalen-2-yl-2-(7H-purin-6-ylsulfanyl)ethanone?
The canonical SMILES for 1-naphthalen-2-yl-2-(7H-purin-6-ylsulfanyl)ethanone is O=C(CSc1ncnc2nc[nH]c12)c1ccc2ccccc2c1.
What is the InChIKey of 1-naphthalen-2-yl-2-(7H-purin-6-ylsulfanyl)ethanone?
The InChIKey is VQMJJOYQKCIYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4OS/c22-14(13-6-5-11-3-1-2-4-12(11)7-13)8-23-17-15-16(19-9-18-15)20-10-21-17/h1-7,9-10H,8H2,(H,18,19,20,21).
What are the key properties of 1-naphthalen-2-yl-2-(7H-purin-6-ylsulfanyl)ethanone?
1-naphthalen-2-yl-2-(7H-purin-6-ylsulfanyl)ethanone has a molecular weight of 320.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-yl-2-(7H-purin-6-ylsulfanyl)ethanone is sourced from PubChem (CID 685070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).