3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione

C12H12N4O2S — CID 112568950

IUPAC3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(-c3cscc3C)nc21
InChIInChI=1S/C12H12N4O2S/c1-3-16-10-8(11(17)15-12(16)18)13-9(14-10)7-5-19-4-6(7)2/h4-5H,3H2,1-2H3,(H,13,14)(H,15,17,18)
InChIKeyHFNITJZGTBGNBQ-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.47
Rot. Bonds2

About 3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione

3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione (PubChem CID 112568950) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione
PubChem CID112568950
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(-c3cscc3C)nc21
InChIInChI=1S/C12H12N4O2S/c1-3-16-10-8(11(17)15-12(16)18)13-9(14-10)7-5-19-4-6(7)2/h4-5H,3H2,1-2H3,(H,13,14)(H,15,17,18)
InChIKeyHFNITJZGTBGNBQ-UHFFFAOYSA-N
XLogP1.47
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione
CID 115925610
8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione
CID 115877858
3-ethyl-8-(4-ethylphenyl)-7H-purine-2,6-dione
CID 115600488
3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione
CID 115925584
8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione
CID 115600497
8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione
CID 114402824
3-ethyl-8-(1,2-oxazol-3-yl)-7H-purine-2,6-dione
CID 136926833
8-(5-chlorofuran-2-yl)-3-ethyl-7H-purine-2,6-dione
CID 106688329
8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione
CID 115925487
8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione
CID 147125697
3-ethyl-8-hydrazinyl-7H-purine-2,6-dione
CID 82465284
6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile
CID 115925575

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione (CID 112568950) is 3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2[nH]c(-c3cscc3C)nc21.
What is the InChIKey of 3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione?
The InChIKey is HFNITJZGTBGNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-3-16-10-8(11(17)15-12(16)18)13-9(14-10)7-5-19-4-6(7)2/h4-5H,3H2,1-2H3,(H,13,14)(H,15,17,18).
What are the key properties of 3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione?
3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione has a molecular weight of 276.32 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione is sourced from PubChem (CID 112568950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).