8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione

C10H8N4O2S — CID 114402824

IUPAC8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione
SMILESCc1cscc1-c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C10H8N4O2S/c1-4-2-17-3-5(4)7-11-6-8(12-7)13-10(16)14-9(6)15/h2-3H,1H3,(H3,11,12,13,14,15,16)
InChIKeyFFDOSIVATYDENF-UHFFFAOYSA-N
MW248.27 g/mol
LogP0.98
Rot. Bonds1

About 8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione

8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione (PubChem CID 114402824) has the molecular formula C10H8N4O2S and a molecular weight of 248.27 g/mol. Its IUPAC name is 8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione
PubChem CID114402824
Molecular FormulaC10H8N4O2S
Molecular Weight248.27 g/mol
Exact Mass248.04
IUPAC Name8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione
SMILESCc1cscc1-c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C10H8N4O2S/c1-4-2-17-3-5(4)7-11-6-8(12-7)13-10(16)14-9(6)15/h2-3H,1H3,(H3,11,12,13,14,15,16)
InChIKeyFFDOSIVATYDENF-UHFFFAOYSA-N
XLogP0.98
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 114402197
8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 113229238
8-(2,4-dihydroxyphenyl)-3,7-dihydropurine-2,6-dione
CID 136903882
3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione
CID 112568950
8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 114402968
8-(2,6-dichlorophenyl)-3,7-dihydropurine-2,6-dione
CID 114402874
8-(2-oxo-1H-quinolin-3-yl)-3,7-dihydropurine-2,6-dione
CID 46186590
8-(2,4-dimethyl-1,3-oxazol-5-yl)-3,7-dihydropurine-2,6-dione
CID 114402898
8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402176
8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione
CID 136980722
8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione
CID 114403014
8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione
CID 115600427

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione (CID 114402824) is 8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione is Cc1cscc1-c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1.
What is the InChIKey of 8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione?
The InChIKey is FFDOSIVATYDENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2S/c1-4-2-17-3-5(4)7-11-6-8(12-7)13-10(16)14-9(6)15/h2-3H,1H3,(H3,11,12,13,14,15,16).
What are the key properties of 8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione?
8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione has a molecular weight of 248.27 g/mol, XLogP of 0.98, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).