2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide

C22H19N5O3S — CID 53062713

IUPAC2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3nccnc32)c1
InChIInChI=1S/C22H19N5O3S/c1-31-17-9-5-8-16(12-17)25-18(28)14-26-20-19(23-10-11-24-20)21(29)27(22(26)30)13-15-6-3-2-4-7-15/h2-12H,13-14H2,1H3,(H,25,28)
InChIKeyIATHZWVNXHZGTE-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.36
Rot. Bonds6

About 2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide

2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 53062713) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
PubChem CID53062713
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3nccnc32)c1
InChIInChI=1S/C22H19N5O3S/c1-31-17-9-5-8-16(12-17)25-18(28)14-26-20-19(23-10-11-24-20)21(29)27(22(26)30)13-15-6-3-2-4-7-15/h2-12H,13-14H2,1H3,(H,25,28)
InChIKeyIATHZWVNXHZGTE-UHFFFAOYSA-N
XLogP2.36
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53062858
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide
CID 53062752
N-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide
CID 53062899
methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate
CID 95917303
N-(3,4-difluorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide
CID 53062935
1,3-dibenzylpteridine-2,4-dione
CID 13328593
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 53062744
2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(2-methylphenyl)acetamide
CID 53062897
N-(2-methoxyphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide
CID 53062913
N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide
CID 53062947
2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53063644
2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 53062936

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide (CID 53062713) is 2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3nccnc32)c1.
What is the InChIKey of 2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is IATHZWVNXHZGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-31-17-9-5-8-16(12-17)25-18(28)14-26-20-19(23-10-11-24-20)21(29)27(22(26)30)13-15-6-3-2-4-7-15/h2-12H,13-14H2,1H3,(H,25,28).
What are the key properties of 2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 433.49 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 53062713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).