1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione

C14H14N4O3S2 — CID 3186620

IUPAC1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCC(=O)c3cccs3)n2C)n(C)c1=O
InChIInChI=1S/C14H14N4O3S2/c1-16-10-11(17(2)14(21)18(3)12(10)20)15-13(16)23-7-8(19)9-5-4-6-22-9/h4-6H,7H2,1-3H3
InChIKeyAEFQGHTYPQHXHK-UHFFFAOYSA-N
MW350.43 g/mol
LogP1.01
Rot. Bonds4

About 1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione

1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione (PubChem CID 3186620) has the molecular formula C14H14N4O3S2 and a molecular weight of 350.43 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione
PubChem CID3186620
Molecular FormulaC14H14N4O3S2
Molecular Weight350.43 g/mol
Exact Mass350.05
IUPAC Name1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCC(=O)c3cccs3)n2C)n(C)c1=O
InChIInChI=1S/C14H14N4O3S2/c1-16-10-11(17(2)14(21)18(3)12(10)20)15-13(16)23-7-8(19)9-5-4-6-22-9/h4-6H,7H2,1-3H3
InChIKeyAEFQGHTYPQHXHK-UHFFFAOYSA-N
XLogP1.01
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-thiophen-2-ylethanone
CID 13157327
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
3-butyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylquinazolin-4-one
CID 7856825
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
CID 44724070
2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 653480
8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
CID 22994
1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione
CID 7116814
3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55128674
1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 1143398
ethyl 2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 651659

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione (CID 3186620) is 1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione is Cn1c(=O)c2c(nc(SCC(=O)c3cccs3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione?
The InChIKey is AEFQGHTYPQHXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S2/c1-16-10-11(17(2)14(21)18(3)12(10)20)15-13(16)23-7-8(19)9-5-4-6-22-9/h4-6H,7H2,1-3H3.
What are the key properties of 1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione?
1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione has a molecular weight of 350.43 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione is sourced from PubChem (CID 3186620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).