8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione

C13H10N4O2S — CID 114402794

IUPAC8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(C3Cc4ccccc4S3)nc2[nH]1
InChIInChI=1S/C13H10N4O2S/c18-12-9-11(16-13(19)17-12)15-10(14-9)8-5-6-3-1-2-4-7(6)20-8/h1-4,8H,5H2,(H3,14,15,16,17,18,19)
InChIKeyVTUMXHMCDYDIOX-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.33
Rot. Bonds1

About 8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione

8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione (PubChem CID 114402794) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione
PubChem CID114402794
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(C3Cc4ccccc4S3)nc2[nH]1
InChIInChI=1S/C13H10N4O2S/c18-12-9-11(16-13(19)17-12)15-10(14-9)8-5-6-3-1-2-4-7(6)20-8/h1-4,8H,5H2,(H3,14,15,16,17,18,19)
InChIKeyVTUMXHMCDYDIOX-UHFFFAOYSA-N
XLogP1.33
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione with MolForge

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Related Compounds

2-amino-6-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,3,5-triazine-4-thione
CID 83240312
3-cyclopropyl-5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazole
CID 79217604
8-piperidin-4-yl-3,7-dihydropurine-2,6-dione
CID 114402296
2-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79217398
8-(2-aminocyclopentyl)-3,7-dihydropurine-2,6-dione
CID 114402349
8-benzyl-3,7-dihydropurine-2,6-dione
CID 18435695
(2S)-2-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-2,3-dihydro-1-benzothiophene
CID 11149916
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
2-(2-chlorophenyl)-2,3-dihydro-1-benzothiophene
CID 102045962
8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
CID 107272712
8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 114402197

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione (CID 114402794) is 8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(C3Cc4ccccc4S3)nc2[nH]1.
What is the InChIKey of 8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione?
The InChIKey is VTUMXHMCDYDIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c18-12-9-11(16-13(19)17-12)15-10(14-9)8-5-6-3-1-2-4-7(6)20-8/h1-4,8H,5H2,(H3,14,15,16,17,18,19).
What are the key properties of 8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione?
8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione has a molecular weight of 286.32 g/mol, XLogP of 1.33, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).