2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide

C17H19N5O4S — CID 3123505

IUPAC2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
SMILESCOCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H19N5O4S/c1-21-14-13(15(24)20-16(21)25)22(8-9-26-2)17(19-14)27-10-12(23)18-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,23)(H,20,24,25)
InChIKeyZQFQIIJDURBJSQ-UHFFFAOYSA-N
MW389.44 g/mol
LogP0.80
Rot. Bonds7

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

2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide (PubChem CID 3123505) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
PubChem CID3123505
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
SMILESCOCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H19N5O4S/c1-21-14-13(15(24)20-16(21)25)22(8-9-26-2)17(19-14)27-10-12(23)18-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,23)(H,20,24,25)
InChIKeyZQFQIIJDURBJSQ-UHFFFAOYSA-N
XLogP0.80
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide with MolForge

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Related Compounds

7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
8-(benzylthio)-7-(2-methoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 2990476
1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(4-morpholinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663964
8-(benzylsulfanyl)-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 678087
7-Benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione
CID 817983
1,7-dibenzyl-8-((2-hydroxyethyl)thio)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 3106064
2-[3-Methyl-2,6-dioxo-7-(3-phenyl-propyl)-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl]-propionic acid methyl ester
CID 645499
3-Methyl-7-pentyl-8-(2-phenylethylthio)purine-2,6-dione
CID 647508
(3-Methyl-2,6-dioxo-7-phenethyl-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetic acid pentyl ester
CID 647983
8-sec-Butylsulfanyl-3-methyl-7-phenethyl-3,7-dihydro-purine-2,6-dione
CID 652251
7-Benzyl-1,3-DI-ME-8-((2-(4-morpholinyl)ET)thio)-3,7-dihydro-1H-purine-2,6-dione
CID 656132
3-methyl-8-[(3-methylbutyl)sulfanyl]-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 657915

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide (CID 3123505) is 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide is COCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide?
The InChIKey is ZQFQIIJDURBJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-21-14-13(15(24)20-16(21)25)22(8-9-26-2)17(19-14)27-10-12(23)18-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,23)(H,20,24,25).
What are the key properties of 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide?
2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide has a molecular weight of 389.44 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 3123505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).