8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione

C15H15ClN4O2S — CID 1107648

IUPAC8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione
SMILESCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H15ClN4O2S/c1-3-20-11-12(19(2)14(22)18-13(11)21)17-15(20)23-8-9-4-6-10(16)7-5-9/h4-7H,3,8H2,1-2H3,(H,18,21,22)
InChIKeyBHXNIBRYOLKRNY-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.39
Rot. Bonds4

About 8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione

8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione (PubChem CID 1107648) has the molecular formula C15H15ClN4O2S and a molecular weight of 350.83 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione
PubChem CID1107648
Molecular FormulaC15H15ClN4O2S
Molecular Weight350.83 g/mol
Exact Mass350.06
IUPAC Name8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione
SMILESCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H15ClN4O2S/c1-3-20-11-12(19(2)14(22)18-13(11)21)17-15(20)23-8-9-4-6-10(16)7-5-9/h4-7H,3,8H2,1-2H3,(H,18,21,22)
InChIKeyBHXNIBRYOLKRNY-UHFFFAOYSA-N
XLogP2.39
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione
CID 3113194
8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 3113204
7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
CID 3113037
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
8-[(4-fluorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 3807129
7-[(4-chlorophenyl)methyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 654630
8-benzylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3799192
3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3521785
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004
7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
CID 677446
methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 27370828

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione (CID 1107648) is 8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione is CCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione?
The InChIKey is BHXNIBRYOLKRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2S/c1-3-20-11-12(19(2)14(22)18-13(11)21)17-15(20)23-8-9-4-6-10(16)7-5-9/h4-7H,3,8H2,1-2H3,(H,18,21,22).
What are the key properties of 8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione?
8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione has a molecular weight of 350.83 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 1107648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).