2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide

C21H19N5O3S — CID 3101178

IUPAC2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)Nc1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C21H19N5O3S/c1-25-18-17(19(28)24-20(25)29)26(12-14-8-4-2-5-9-14)21(23-18)30-13-16(27)22-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,22,27)(H,24,28,29)
InChIKeyYPLKONBILYYUNS-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.20
Rot. Bonds6

About 2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide

2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide (PubChem CID 3101178) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide
PubChem CID3101178
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)Nc1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C21H19N5O3S/c1-25-18-17(19(28)24-20(25)29)26(12-14-8-4-2-5-9-14)21(23-18)30-13-16(27)22-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,22,27)(H,24,28,29)
InChIKeyYPLKONBILYYUNS-UHFFFAOYSA-N
XLogP2.20
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide 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 2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide?
The IUPAC name of 2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide (CID 3101178) is 2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide is Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)Nc1ccccc1)n2Cc1ccccc1.
What is the InChIKey of 2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide?
The InChIKey is YPLKONBILYYUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-25-18-17(19(28)24-20(25)29)26(12-14-8-4-2-5-9-14)21(23-18)30-13-16(27)22-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,22,27)(H,24,28,29).
What are the key properties of 2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide?
2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide has a molecular weight of 421.48 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide is sourced from PubChem (CID 3101178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).