8-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione

C13H12N4O2S — CID 114402983

IUPAC8-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(-c3cc4c(s3)CCCC4)nc2[nH]1
InChIInChI=1S/C13H12N4O2S/c18-12-9-11(16-13(19)17-12)15-10(14-9)8-5-6-3-1-2-4-7(6)20-8/h5H,1-4H2,(H3,14,15,16,17,18,19)
InChIKeyBGPGQTGIFCKOLU-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.55
Rot. Bonds1

About 8-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione

8-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione (PubChem CID 114402983) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 8-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione
PubChem CID114402983
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name8-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(-c3cc4c(s3)CCCC4)nc2[nH]1
InChIInChI=1S/C13H12N4O2S/c18-12-9-11(16-13(19)17-12)15-10(14-9)8-5-6-3-1-2-4-7(6)20-8/h5H,1-4H2,(H3,14,15,16,17,18,19)
InChIKeyBGPGQTGIFCKOLU-UHFFFAOYSA-N
XLogP1.55
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3,5-dichlorophenyl)-3,7-dihydropurine-2,6-dione
CID 115600453
5,6-dichloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole
CID 82005582
2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-5-amine
CID 79821060
2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine
CID 28545864
5,6-dichloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-imidazo[4,5-b]pyridine
CID 103977462
2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3H-benzimidazol-5-ol
CID 81432411
2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 82795827
5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole
CID 79599466
4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole
CID 64723107
2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine
CID 63694923
[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane
CID 167760698
8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 114402968

Frequently Asked Questions

What is the IUPAC name of 8-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione (CID 114402983) is 8-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(-c3cc4c(s3)CCCC4)nc2[nH]1.
What is the InChIKey of 8-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione?
The InChIKey is BGPGQTGIFCKOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c18-12-9-11(16-13(19)17-12)15-10(14-9)8-5-6-3-1-2-4-7(6)20-8/h5H,1-4H2,(H3,14,15,16,17,18,19).
What are the key properties of 8-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione?
8-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione has a molecular weight of 288.33 g/mol, XLogP of 1.55, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).