3-benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione

C18H16N4O2S — CID 3000203

IUPAC3-benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione
SMILESCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C18H16N4O2S/c1-2-21-14-16(19-15(21)13-8-9-25-11-13)22(18(24)20-17(14)23)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,20,23,24)
InChIKeyYVULLEPDERZZNO-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.68
Rot. Bonds4

About 3-benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione

3-benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione (PubChem CID 3000203) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione
PubChem CID3000203
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name3-benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione
SMILESCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C18H16N4O2S/c1-2-21-14-16(19-15(21)13-8-9-25-11-13)22(18(24)20-17(14)23)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,20,23,24)
InChIKeyYVULLEPDERZZNO-UHFFFAOYSA-N
XLogP2.68
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
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
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-Amino-7-benzyl-3-methyl-3,7-dihydro-purine-2,6-dione
CID 677345
1,3-Dimethyl-8-(2-thienyl)-3,7-dihydro-1H-purine-2,6-dione
CID 267102
3-Methyl-7-pentyl-8-(2-phenylethylthio)purine-2,6-dione
CID 647508
8-sec-Butylsulfanyl-3-methyl-7-phenethyl-3,7-dihydro-purine-2,6-dione
CID 652251
3-methyl-8-[(3-methylbutyl)sulfanyl]-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 657915
7-isopentyl-3-methyl-8-((4-methylbenzyl)thio)-1H-purine-2,6(3H,7H)-dione
CID 988235

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione?
The IUPAC name of 3-benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione (CID 3000203) is 3-benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione is CCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione?
The InChIKey is YVULLEPDERZZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-2-21-14-16(19-15(21)13-8-9-25-11-13)22(18(24)20-17(14)23)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,20,23,24).
What are the key properties of 3-benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione?
3-benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione has a molecular weight of 352.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione is sourced from PubChem (CID 3000203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).