7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione

C24H24N6O2S2 — CID 4567027

About 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione (PubChem CID 4567027) has the molecular formula C24H24N6O2S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 4567027
• Molecular Formula: C24H24N6O2S2
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.14
• IUPAC Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione
• SMILES: CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1nc2ccccc2s1
• InChI: InChI=1S/C24H24N6O2S2/c1-27(15-16-9-5-4-6-10-16)22-26-20-19(21(31)29(3)24(32)28(20)2)30(22)13-14-33-23-25-17-11-7-8-12-18(17)34-23/h4-12H,13-15H2,1-3H3
• InChIKey: BIOKPKRRIMPTRJ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 77.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione (CID 4567027) is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione is CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1nc2ccccc2s1.

What is the InChIKey of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione?

The InChIKey is BIOKPKRRIMPTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S2/c1-27(15-16-9-5-4-6-10-16)22-26-20-19(21(31)29(3)24(32)28(20)2)30(22)13-14-33-23-25-17-11-7-8-12-18(17)34-23/h4-12H,13-15H2,1-3H3.

What are the key properties of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione?

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione has a molecular weight of 492.63 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4567027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).