2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide

C24H27N5O3S — CID 112784056

IUPAC2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide
SMILESCC(C)Cn1cnc2c1c(=O)n(CC(=O)NC(C)c1cccs1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H27N5O3S/c1-16(2)12-27-15-25-22-21(27)23(31)29(14-20(30)26-17(3)19-10-7-11-33-19)24(32)28(22)13-18-8-5-4-6-9-18/h4-11,15-17H,12-14H2,1-3H3,(H,26,30)
InChIKeyNGDZDRZBJJKLEH-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.00
Rot. Bonds8

About 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide

2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide (PubChem CID 112784056) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide
PubChem CID112784056
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide
SMILESCC(C)Cn1cnc2c1c(=O)n(CC(=O)NC(C)c1cccs1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H27N5O3S/c1-16(2)12-27-15-25-22-21(27)23(31)29(14-20(30)26-17(3)19-10-7-11-33-19)24(32)28(22)13-18-8-5-4-6-9-18/h4-11,15-17H,12-14H2,1-3H3,(H,26,30)
InChIKeyNGDZDRZBJJKLEH-UHFFFAOYSA-N
XLogP3.00
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 40966801
N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide
CID 24554610
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 3311804
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chlorophenyl)acetamide
CID 4680324
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide
CID 3634110
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41037792
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 33109910
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 3974350
2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 7420773
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide
CID 3303447
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 4519645
3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione
CID 112808566

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide (CID 112784056) is 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide is CC(C)Cn1cnc2c1c(=O)n(CC(=O)NC(C)c1cccs1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide?
The InChIKey is NGDZDRZBJJKLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-16(2)12-27-15-25-22-21(27)23(31)29(14-20(30)26-17(3)19-10-7-11-33-19)24(32)28(22)13-18-8-5-4-6-9-18/h4-11,15-17H,12-14H2,1-3H3,(H,26,30).
What are the key properties of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide?
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide has a molecular weight of 465.58 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 112784056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).