1-ethyl-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione

C18H18N4O3S — CID 44551168

IUPAC1-ethyl-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIInChI=1S/C18H18N4O3S/c1-3-21-17(23)15-16(22(18(21)24)11-12-6-4-8-25-12)19-14(20(15)2)10-13-7-5-9-26-13/h4-9H,3,10-11H2,1-2H3
InChIKeySSHDELUWPYLWLW-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.21
Rot. Bonds5

About 1-ethyl-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione

1-ethyl-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione (PubChem CID 44551168) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-ethyl-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
PubChem CID44551168
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name1-ethyl-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIInChI=1S/C18H18N4O3S/c1-3-21-17(23)15-16(22(18(21)24)11-12-6-4-8-25-12)19-14(20(15)2)10-13-7-5-9-26-13/h4-9H,3,10-11H2,1-2H3
InChIKeySSHDELUWPYLWLW-UHFFFAOYSA-N
XLogP2.21
TPSA74.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 1-ethyl-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione (CID 44551168) is 1-ethyl-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 1-ethyl-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione is CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O.
What is the InChIKey of 1-ethyl-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The InChIKey is SSHDELUWPYLWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-3-21-17(23)15-16(22(18(21)24)11-12-6-4-8-25-12)19-14(20(15)2)10-13-7-5-9-26-13/h4-9H,3,10-11H2,1-2H3.
What are the key properties of 1-ethyl-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
1-ethyl-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione has a molecular weight of 370.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 44551168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).