8-[2-(4-chlorophenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

C16H17ClN4O2S — CID 71461376

IUPAC8-[2-(4-chlorophenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIInChI=1S/C16H17ClN4O2S/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)24-9-8-10-4-6-11(17)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyLXNLGYHPWSMVIH-UHFFFAOYSA-N
MW364.86 g/mol
LogP1.96
Rot. Bonds4

About 8-[2-(4-chlorophenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

8-[2-(4-chlorophenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 71461376) has the molecular formula C16H17ClN4O2S and a molecular weight of 364.86 g/mol. Its IUPAC name is 8-[2-(4-chlorophenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(4-chlorophenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID71461376
Molecular FormulaC16H17ClN4O2S
Molecular Weight364.86 g/mol
Exact Mass364.08
IUPAC Name8-[2-(4-chlorophenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIInChI=1S/C16H17ClN4O2S/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)24-9-8-10-4-6-11(17)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyLXNLGYHPWSMVIH-UHFFFAOYSA-N
XLogP1.96
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-(3-Chlorostyryl)caffeine
CID 5353365
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
8-[(4-Fluorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 711807
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chlorophenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448756
8-Benzylsulfanyl-3,7-dimethylpurine-2,6-dione
CID 747947
8-(benzylthio)-7-(2-methoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 2990476
1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(1-piperidinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
CID 649461
8-((2-Hydroxypropyl)sulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3153001
8-(benzylsulfanyl)-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 678087
1,7-dibenzyl-8-((2-hydroxyethyl)thio)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 3106064
8-[(4-Bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 56950927
1,3,7-Trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione
CID 57392339

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-chlorophenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(4-chlorophenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (CID 71461376) is 8-[2-(4-chlorophenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(4-chlorophenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(4-chlorophenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(SCCc3ccc(Cl)cc3)n2C)n(C)c1=O.
What is the InChIKey of 8-[2-(4-chlorophenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is LXNLGYHPWSMVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2S/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)24-9-8-10-4-6-11(17)7-5-10/h4-7H,8-9H2,1-3H3.
What are the key properties of 8-[2-(4-chlorophenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
8-[2-(4-chlorophenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 364.86 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-chlorophenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 71461376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).