3-benzyl-7-propyl-8-thiophen-2-ylpurine-2,6-dione

C19H18N4O2S — CID 3508744

IUPAC3-benzyl-7-propyl-8-thiophen-2-ylpurine-2,6-dione
SMILESCCCn1c(-c2cccs2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C19H18N4O2S/c1-2-10-22-15-17(20-16(22)14-9-6-11-26-14)23(19(25)21-18(15)24)12-13-7-4-3-5-8-13/h3-9,11H,2,10,12H2,1H3,(H,21,24,25)
InChIKeySAYLGLQLYLUPMX-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.07
Rot. Bonds5

About 3-benzyl-7-propyl-8-thiophen-2-ylpurine-2,6-dione

3-benzyl-7-propyl-8-thiophen-2-ylpurine-2,6-dione (PubChem CID 3508744) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-benzyl-7-propyl-8-thiophen-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-propyl-8-thiophen-2-ylpurine-2,6-dione
PubChem CID3508744
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name3-benzyl-7-propyl-8-thiophen-2-ylpurine-2,6-dione
SMILESCCCn1c(-c2cccs2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C19H18N4O2S/c1-2-10-22-15-17(20-16(22)14-9-6-11-26-14)23(19(25)21-18(15)24)12-13-7-4-3-5-8-13/h3-9,11H,2,10,12H2,1H3,(H,21,24,25)
InChIKeySAYLGLQLYLUPMX-UHFFFAOYSA-N
XLogP3.07
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-propyl-8-thiophen-2-ylpurine-2,6-dione?
The IUPAC name of 3-benzyl-7-propyl-8-thiophen-2-ylpurine-2,6-dione (CID 3508744) is 3-benzyl-7-propyl-8-thiophen-2-ylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-propyl-8-thiophen-2-ylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-7-propyl-8-thiophen-2-ylpurine-2,6-dione is CCCn1c(-c2cccs2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-propyl-8-thiophen-2-ylpurine-2,6-dione?
The InChIKey is SAYLGLQLYLUPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-2-10-22-15-17(20-16(22)14-9-6-11-26-14)23(19(25)21-18(15)24)12-13-7-4-3-5-8-13/h3-9,11H,2,10,12H2,1H3,(H,21,24,25).
What are the key properties of 3-benzyl-7-propyl-8-thiophen-2-ylpurine-2,6-dione?
3-benzyl-7-propyl-8-thiophen-2-ylpurine-2,6-dione has a molecular weight of 366.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-propyl-8-thiophen-2-ylpurine-2,6-dione is sourced from PubChem (CID 3508744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).