2-(1-benzothiophen-3-yl)-7H-purin-6-amine

C13H9N5S — CID 117079160

IUPAC2-(1-benzothiophen-3-yl)-7H-purin-6-amine
SMILESNc1nc(-c2csc3ccccc23)nc2nc[nH]c12
InChIInChI=1S/C13H9N5S/c14-11-10-13(16-6-15-10)18-12(17-11)8-5-19-9-4-2-1-3-7(8)9/h1-6H,(H3,14,15,16,17,18)
InChIKeyUXTQMXQXIARCKJ-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.82
Rot. Bonds1

About 2-(1-benzothiophen-3-yl)-7H-purin-6-amine

2-(1-benzothiophen-3-yl)-7H-purin-6-amine (PubChem CID 117079160) has the molecular formula C13H9N5S and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-7H-purin-6-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-7H-purin-6-amine
PubChem CID117079160
Molecular FormulaC13H9N5S
Molecular Weight267.32 g/mol
Exact Mass267.06
IUPAC Name2-(1-benzothiophen-3-yl)-7H-purin-6-amine
SMILESNc1nc(-c2csc3ccccc23)nc2nc[nH]c12
InChIInChI=1S/C13H9N5S/c14-11-10-13(16-6-15-10)18-12(17-11)8-5-19-9-4-2-1-3-7(8)9/h1-6H,(H3,14,15,16,17,18)
InChIKeyUXTQMXQXIARCKJ-UHFFFAOYSA-N
XLogP2.82
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-7H-purin-6-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-7H-purin-6-amine (CID 117079160) is 2-(1-benzothiophen-3-yl)-7H-purin-6-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-7H-purin-6-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-7H-purin-6-amine is Nc1nc(-c2csc3ccccc23)nc2nc[nH]c12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-7H-purin-6-amine?
The InChIKey is UXTQMXQXIARCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5S/c14-11-10-13(16-6-15-10)18-12(17-11)8-5-19-9-4-2-1-3-7(8)9/h1-6H,(H3,14,15,16,17,18).
What are the key properties of 2-(1-benzothiophen-3-yl)-7H-purin-6-amine?
2-(1-benzothiophen-3-yl)-7H-purin-6-amine has a molecular weight of 267.32 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-7H-purin-6-amine is sourced from PubChem (CID 117079160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).