8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

C15H15ClN4O2S — CID 71450579

IUPAC8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3cccc(Cl)c3)n2C)n(C)c1=O
InChIInChI=1S/C15H15ClN4O2S/c1-18-11-12(19(2)15(22)20(3)13(11)21)17-14(18)23-8-9-5-4-6-10(16)7-9/h4-7H,8H2,1-3H3
InChIKeyLQFJUZBJVUNYPM-UHFFFAOYSA-N
MW350.83 g/mol
LogP1.92
Rot. Bonds3

About 8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 71450579) has the molecular formula C15H15ClN4O2S and a molecular weight of 350.83 g/mol. Its IUPAC name is 8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID71450579
Molecular FormulaC15H15ClN4O2S
Molecular Weight350.83 g/mol
Exact Mass350.06
IUPAC Name8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3cccc(Cl)c3)n2C)n(C)c1=O
InChIInChI=1S/C15H15ClN4O2S/c1-18-11-12(19(2)15(22)20(3)13(11)21)17-14(18)23-8-9-5-4-6-10(16)7-9/h4-7H,8H2,1-3H3
InChIKeyLQFJUZBJVUNYPM-UHFFFAOYSA-N
XLogP1.92
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(3-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 1016149
1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione
CID 71454184
8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 1348125
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987958
8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 889586
8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 153298098
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 987069
1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16813623
8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
CID 22994
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 988007

Frequently Asked Questions

What is the IUPAC name of 8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (CID 71450579) is 8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(SCc3cccc(Cl)c3)n2C)n(C)c1=O.
What is the InChIKey of 8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is LQFJUZBJVUNYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2S/c1-18-11-12(19(2)15(22)20(3)13(11)21)17-14(18)23-8-9-5-4-6-10(16)7-9/h4-7H,8H2,1-3H3.
What are the key properties of 8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 350.83 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 71450579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).