3-benzyl-1-ethyl-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione

C20H20N4O2S — CID 46233347

IUPAC3-benzyl-1-ethyl-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H20N4O2S/c1-3-23-19(25)17-18(21-16(22(17)2)12-15-10-7-11-27-15)24(20(23)26)13-14-8-5-4-6-9-14/h4-11H,3,12-13H2,1-2H3
InChIKeyJWRMFLBWDBNHOG-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.62
Rot. Bonds5

About 3-benzyl-1-ethyl-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione

3-benzyl-1-ethyl-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione (PubChem CID 46233347) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-benzyl-1-ethyl-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-1-ethyl-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
PubChem CID46233347
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name3-benzyl-1-ethyl-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H20N4O2S/c1-3-23-19(25)17-18(21-16(22(17)2)12-15-10-7-11-27-15)24(20(23)26)13-14-8-5-4-6-9-14/h4-11H,3,12-13H2,1-2H3
InChIKeyJWRMFLBWDBNHOG-UHFFFAOYSA-N
XLogP2.62
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-phenylethenyl)-, (E)-
CID 6448583
1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(1-piperidinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
CID 649461
8-[(Benzyl-methyl-amino)-methyl]-1,3-dimethyl-7-propyl-3,7-dihydro-purine-2,6-dione
CID 651947
8-[[Benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 662859
8-{[benzyl(methyl)amino]methyl}-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663312
8-(benzylsulfanyl)-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 678087
7-Benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione
CID 817983
1,7-dibenzyl-8-((2-hydroxyethyl)thio)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 3106064
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
PORCN inhibitor
CID 86763941
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
CID 86764709
8-[[Benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 3819554

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-ethyl-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-1-ethyl-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione (CID 46233347) is 3-benzyl-1-ethyl-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-1-ethyl-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-1-ethyl-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione is CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-1-ethyl-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The InChIKey is JWRMFLBWDBNHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-3-23-19(25)17-18(21-16(22(17)2)12-15-10-7-11-27-15)24(20(23)26)13-14-8-5-4-6-9-14/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 3-benzyl-1-ethyl-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
3-benzyl-1-ethyl-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione has a molecular weight of 380.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-ethyl-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 46233347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).