3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione

C12H12N4O2S — CID 112568925

IUPAC3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(Cc3cccs3)nc21
InChIInChI=1S/C12H12N4O2S/c1-2-16-10-9(11(17)15-12(16)18)13-8(14-10)6-7-4-3-5-19-7/h3-5H,2,6H2,1H3,(H,13,14)(H,15,17,18)
InChIKeyXXQVTJVRRFIKSX-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.09
Rot. Bonds3

About 3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione

3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione (PubChem CID 112568925) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
PubChem CID112568925
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(Cc3cccs3)nc21
InChIInChI=1S/C12H12N4O2S/c1-2-16-10-9(11(17)15-12(16)18)13-8(14-10)6-7-4-3-5-19-7/h3-5H,2,6H2,1H3,(H,13,14)(H,15,17,18)
InChIKeyXXQVTJVRRFIKSX-UHFFFAOYSA-N
XLogP1.09
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-8-(2-methoxyethyl)-7H-purine-2,6-dione
CID 112568930
3-ethyl-8-heptyl-7H-purine-2,6-dione
CID 115925569
8-(5-chlorofuran-2-yl)-3-ethyl-7H-purine-2,6-dione
CID 106688329
3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
CID 18449502
3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione
CID 16607603
3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
CID 46228014
3-ethyl-8-(1,2-oxazol-3-yl)-7H-purine-2,6-dione
CID 136926833
3-ethyl-8-(4-ethylphenyl)-7H-purine-2,6-dione
CID 115600488
3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione
CID 115925596
8-(2-cyclohexylethyl)-3-ethyl-7H-purine-2,6-dione
CID 115925626
3-ethyl-8-hydrazinyl-7H-purine-2,6-dione
CID 82465284
8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione
CID 115600497

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione (CID 112568925) is 3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2[nH]c(Cc3cccs3)nc21.
What is the InChIKey of 3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The InChIKey is XXQVTJVRRFIKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-2-16-10-9(11(17)15-12(16)18)13-8(14-10)6-7-4-3-5-19-7/h3-5H,2,6H2,1H3,(H,13,14)(H,15,17,18).
What are the key properties of 3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione has a molecular weight of 276.32 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 112568925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).