6-benzylsulfanyl-8-(4-methoxyphenyl)-7-methylpurine

C20H18N4OS — CID 25186366

IUPAC6-benzylsulfanyl-8-(4-methoxyphenyl)-7-methylpurine
SMILESCOc1ccc(-c2nc3ncnc(SCc4ccccc4)c3n2C)cc1
InChIInChI=1S/C20H18N4OS/c1-24-17-18(23-19(24)15-8-10-16(25-2)11-9-15)21-13-22-20(17)26-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyRPCQOJPNBYRBHV-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.33
Rot. Bonds5

About 6-benzylsulfanyl-8-(4-methoxyphenyl)-7-methylpurine

6-benzylsulfanyl-8-(4-methoxyphenyl)-7-methylpurine (PubChem CID 25186366) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 6-benzylsulfanyl-8-(4-methoxyphenyl)-7-methylpurine.

Molecular Properties

Compound Name6-benzylsulfanyl-8-(4-methoxyphenyl)-7-methylpurine
PubChem CID25186366
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name6-benzylsulfanyl-8-(4-methoxyphenyl)-7-methylpurine
SMILESCOc1ccc(-c2nc3ncnc(SCc4ccccc4)c3n2C)cc1
InChIInChI=1S/C20H18N4OS/c1-24-17-18(23-19(24)15-8-10-16(25-2)11-9-15)21-13-22-20(17)26-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyRPCQOJPNBYRBHV-UHFFFAOYSA-N
XLogP4.33
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-benzylsulfanyl-3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidine
CID 1153152
4-benzylsulfanyl-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine
CID 27372827
2-[(4-methoxyphenyl)methylsulfanyl]-3-methylimidazo[1,2-a]pyridine
CID 150393397
2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole
CID 562782
5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
CID 139449148
6-benzylsulfanyl-7-methylpurin-2-amine
CID 166565035
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186
6-benzylsulfanyl-5-ethylpyrimidin-4-amine
CID 80884151
(E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine
CID 6863722
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole
CID 2436171
9-benzyl-8-(4-methoxyphenyl)-6-phenylpurine
CID 101425056
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxyaniline
CID 865441

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-8-(4-methoxyphenyl)-7-methylpurine?
The IUPAC name of 6-benzylsulfanyl-8-(4-methoxyphenyl)-7-methylpurine (CID 25186366) is 6-benzylsulfanyl-8-(4-methoxyphenyl)-7-methylpurine.
What is the SMILES notation for 6-benzylsulfanyl-8-(4-methoxyphenyl)-7-methylpurine?
The canonical SMILES for 6-benzylsulfanyl-8-(4-methoxyphenyl)-7-methylpurine is COc1ccc(-c2nc3ncnc(SCc4ccccc4)c3n2C)cc1.
What is the InChIKey of 6-benzylsulfanyl-8-(4-methoxyphenyl)-7-methylpurine?
The InChIKey is RPCQOJPNBYRBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-24-17-18(23-19(24)15-8-10-16(25-2)11-9-15)21-13-22-20(17)26-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 6-benzylsulfanyl-8-(4-methoxyphenyl)-7-methylpurine?
6-benzylsulfanyl-8-(4-methoxyphenyl)-7-methylpurine has a molecular weight of 362.46 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-8-(4-methoxyphenyl)-7-methylpurine is sourced from PubChem (CID 25186366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).