3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)-7H-purine-2,6-dione

C17H14N4O2S — CID 566496

IUPAC3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(Cc2cccs2)c(=O)c2[nH]cnc21
InChIInChI=1S/C17H14N4O2S/c1-11-5-2-3-7-13(11)21-15-14(18-10-19-15)16(22)20(17(21)23)9-12-6-4-8-24-12/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyLAKMUAOMXHIOEY-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.29
Rot. Bonds3

About 3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)-7H-purine-2,6-dione

3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)-7H-purine-2,6-dione (PubChem CID 566496) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
PubChem CID566496
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(Cc2cccs2)c(=O)c2[nH]cnc21
InChIInChI=1S/C17H14N4O2S/c1-11-5-2-3-7-13(11)21-15-14(18-10-19-15)16(22)20(17(21)23)9-12-6-4-8-24-12/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyLAKMUAOMXHIOEY-UHFFFAOYSA-N
XLogP2.29
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The IUPAC name of 3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)-7H-purine-2,6-dione (CID 566496) is 3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)-7H-purine-2,6-dione is Cc1ccccc1-n1c(=O)n(Cc2cccs2)c(=O)c2[nH]cnc21.
What is the InChIKey of 3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The InChIKey is LAKMUAOMXHIOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-11-5-2-3-7-13(11)21-15-14(18-10-19-15)16(22)20(17(21)23)9-12-6-4-8-24-12/h2-8,10H,9H2,1H3,(H,18,19).
What are the key properties of 3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)-7H-purine-2,6-dione has a molecular weight of 338.39 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 566496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).