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

C22H21N5O3S — CID 1107693

IUPAC2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
SMILESCc1cccc(Cn2c(SCC(=O)Nc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C22H21N5O3S/c1-14-7-6-8-15(11-14)12-27-18-19(26(2)21(30)25-20(18)29)24-22(27)31-13-17(28)23-16-9-4-3-5-10-16/h3-11H,12-13H2,1-2H3,(H,23,28)(H,25,29,30)
InChIKeyKOYQXZFCQRYOCP-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.51
Rot. Bonds6

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

2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide (PubChem CID 1107693) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
PubChem CID1107693
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
SMILESCc1cccc(Cn2c(SCC(=O)Nc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C22H21N5O3S/c1-14-7-6-8-15(11-14)12-27-18-19(26(2)21(30)25-20(18)29)24-22(27)31-13-17(28)23-16-9-4-3-5-10-16/h3-11H,12-13H2,1-2H3,(H,23,28)(H,25,29,30)
InChIKeyKOYQXZFCQRYOCP-UHFFFAOYSA-N
XLogP2.51
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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Stk237441
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8-Benzylsulfanyl-3,7-dimethylpurine-2,6-dione
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1,3-Dimethyl-8-(methylamino)-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 783993
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide (CID 1107693) is 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide is Cc1cccc(Cn2c(SCC(=O)Nc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide?
The InChIKey is KOYQXZFCQRYOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-14-7-6-8-15(11-14)12-27-18-19(26(2)21(30)25-20(18)29)24-22(27)31-13-17(28)23-16-9-4-3-5-10-16/h3-11H,12-13H2,1-2H3,(H,23,28)(H,25,29,30).
What are the key properties of 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide?
2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide has a molecular weight of 435.51 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 1107693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).