5-(7H-purin-6-ylsulfanylmethyl)indol-2-one

C14H9N5OS — CID 67700388

IUPAC5-(7H-purin-6-ylsulfanylmethyl)indol-2-one
SMILESO=C1C=c2cc(CSc3ncnc4nc[nH]c34)ccc2=N1
InChIInChI=1S/C14H9N5OS/c20-11-4-9-3-8(1-2-10(9)19-11)5-21-14-12-13(16-6-15-12)17-7-18-14/h1-4,6-7H,5H2,(H,15,16,17,18)
InChIKeyRZQPYUQYOCNVBJ-UHFFFAOYSA-N
MW295.33 g/mol
LogP0.59
Rot. Bonds3

About 5-(7H-purin-6-ylsulfanylmethyl)indol-2-one

5-(7H-purin-6-ylsulfanylmethyl)indol-2-one (PubChem CID 67700388) has the molecular formula C14H9N5OS and a molecular weight of 295.33 g/mol. Its IUPAC name is 5-(7H-purin-6-ylsulfanylmethyl)indol-2-one.

Molecular Properties

Compound Name5-(7H-purin-6-ylsulfanylmethyl)indol-2-one
PubChem CID67700388
Molecular FormulaC14H9N5OS
Molecular Weight295.33 g/mol
Exact Mass295.05
IUPAC Name5-(7H-purin-6-ylsulfanylmethyl)indol-2-one
SMILESO=C1C=c2cc(CSc3ncnc4nc[nH]c34)ccc2=N1
InChIInChI=1S/C14H9N5OS/c20-11-4-9-3-8(1-2-10(9)19-11)5-21-14-12-13(16-6-15-12)17-7-18-14/h1-4,6-7H,5H2,(H,15,16,17,18)
InChIKeyRZQPYUQYOCNVBJ-UHFFFAOYSA-N
XLogP0.59
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(7H-purin-6-ylsulfanylmethyl)indol-2-one?
The IUPAC name of 5-(7H-purin-6-ylsulfanylmethyl)indol-2-one (CID 67700388) is 5-(7H-purin-6-ylsulfanylmethyl)indol-2-one.
What is the SMILES notation for 5-(7H-purin-6-ylsulfanylmethyl)indol-2-one?
The canonical SMILES for 5-(7H-purin-6-ylsulfanylmethyl)indol-2-one is O=C1C=c2cc(CSc3ncnc4nc[nH]c34)ccc2=N1.
What is the InChIKey of 5-(7H-purin-6-ylsulfanylmethyl)indol-2-one?
The InChIKey is RZQPYUQYOCNVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5OS/c20-11-4-9-3-8(1-2-10(9)19-11)5-21-14-12-13(16-6-15-12)17-7-18-14/h1-4,6-7H,5H2,(H,15,16,17,18).
What are the key properties of 5-(7H-purin-6-ylsulfanylmethyl)indol-2-one?
5-(7H-purin-6-ylsulfanylmethyl)indol-2-one has a molecular weight of 295.33 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7H-purin-6-ylsulfanylmethyl)indol-2-one is sourced from PubChem (CID 67700388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).