1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione

C21H20N4O3S — CID 158605530

IUPAC1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCC(=O)Cc2ccc(-c3cccs3)cc2)n(C)c1=O
InChIInChI=1S/C21H20N4O3S/c1-23-19-18(20(27)24(2)21(23)28)25(13-22-19)10-9-16(26)12-14-5-7-15(8-6-14)17-4-3-11-29-17/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyDLILWIWFWSEVMT-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.36
Rot. Bonds6

About 1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione

1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione (PubChem CID 158605530) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione
PubChem CID158605530
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCC(=O)Cc2ccc(-c3cccs3)cc2)n(C)c1=O
InChIInChI=1S/C21H20N4O3S/c1-23-19-18(20(27)24(2)21(23)28)25(13-22-19)10-9-16(26)12-14-5-7-15(8-6-14)17-4-3-11-29-17/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyDLILWIWFWSEVMT-UHFFFAOYSA-N
XLogP2.36
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]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 1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione (CID 158605530) is 1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CCC(=O)Cc2ccc(-c3cccs3)cc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione?
The InChIKey is DLILWIWFWSEVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-23-19-18(20(27)24(2)21(23)28)25(13-22-19)10-9-16(26)12-14-5-7-15(8-6-14)17-4-3-11-29-17/h3-8,11,13H,9-10,12H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione?
1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione has a molecular weight of 408.48 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione is sourced from PubChem (CID 158605530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).