2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

C23H21N5O4S — CID 53062858

IUPAC2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCOc1ccc(Cn2c(=O)c3nccnc3n(CC(=O)Nc3cccc(SC)c3)c2=O)cc1
InChIInChI=1S/C23H21N5O4S/c1-32-17-8-6-15(7-9-17)13-28-22(30)20-21(25-11-10-24-20)27(23(28)31)14-19(29)26-16-4-3-5-18(12-16)33-2/h3-12H,13-14H2,1-2H3,(H,26,29)
InChIKeyREGGQKJOLRNXHJ-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.37
Rot. Bonds7

About 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 53062858) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID53062858
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCOc1ccc(Cn2c(=O)c3nccnc3n(CC(=O)Nc3cccc(SC)c3)c2=O)cc1
InChIInChI=1S/C23H21N5O4S/c1-32-17-8-6-15(7-9-17)13-28-22(30)20-21(25-11-10-24-20)27(23(28)31)14-19(29)26-16-4-3-5-18(12-16)33-2/h3-12H,13-14H2,1-2H3,(H,26,29)
InChIKeyREGGQKJOLRNXHJ-UHFFFAOYSA-N
XLogP2.37
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53062713
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 53062744
N-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide
CID 53062899
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide
CID 53062752
N-[(4-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide
CID 53062872
2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 53062936
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
2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53026283
2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 20879680
methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate
CID 95917303
N-(2-methoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16801730

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 53062858) is 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is COc1ccc(Cn2c(=O)c3nccnc3n(CC(=O)Nc3cccc(SC)c3)c2=O)cc1.
What is the InChIKey of 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is REGGQKJOLRNXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-32-17-8-6-15(7-9-17)13-28-22(30)20-21(25-11-10-24-20)27(23(28)31)14-19(29)26-16-4-3-5-18(12-16)33-2/h3-12H,13-14H2,1-2H3,(H,26,29).
What are the key properties of 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 463.52 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 53062858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).