2-[4-[(4-methylphenyl)methyl]-2,3-dioxopyrido[2,3-b]pyrazin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide

C25H26N4O3S — CID 53030682

IUPAC2-[4-[(4-methylphenyl)methyl]-2,3-dioxopyrido[2,3-b]pyrazin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide
SMILESCCCC(NC(=O)Cn1c(=O)c(=O)n(Cc2ccc(C)cc2)c2ncccc21)c1cccs1
InChIInChI=1S/C25H26N4O3S/c1-3-6-19(21-8-5-14-33-21)27-22(30)16-28-20-7-4-13-26-23(20)29(25(32)24(28)31)15-18-11-9-17(2)10-12-18/h4-5,7-14,19H,3,6,15-16H2,1-2H3,(H,27,30)
InChIKeyLYFNRKQVBSEARK-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.63
Rot. Bonds8

About 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopyrido[2,3-b]pyrazin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide

2-[4-[(4-methylphenyl)methyl]-2,3-dioxopyrido[2,3-b]pyrazin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide (PubChem CID 53030682) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopyrido[2,3-b]pyrazin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)methyl]-2,3-dioxopyrido[2,3-b]pyrazin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide
PubChem CID53030682
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name2-[4-[(4-methylphenyl)methyl]-2,3-dioxopyrido[2,3-b]pyrazin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide
SMILESCCCC(NC(=O)Cn1c(=O)c(=O)n(Cc2ccc(C)cc2)c2ncccc21)c1cccs1
InChIInChI=1S/C25H26N4O3S/c1-3-6-19(21-8-5-14-33-21)27-22(30)16-28-20-7-4-13-26-23(20)29(25(32)24(28)31)15-18-11-9-17(2)10-12-18/h4-5,7-14,19H,3,6,15-16H2,1-2H3,(H,27,30)
InChIKeyLYFNRKQVBSEARK-UHFFFAOYSA-N
XLogP3.63
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopyrido[2,3-b]pyrazin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide?
The IUPAC name of 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopyrido[2,3-b]pyrazin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide (CID 53030682) is 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopyrido[2,3-b]pyrazin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide.
What is the SMILES notation for 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopyrido[2,3-b]pyrazin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide?
The canonical SMILES for 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopyrido[2,3-b]pyrazin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide is CCCC(NC(=O)Cn1c(=O)c(=O)n(Cc2ccc(C)cc2)c2ncccc21)c1cccs1.
What is the InChIKey of 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopyrido[2,3-b]pyrazin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide?
The InChIKey is LYFNRKQVBSEARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-3-6-19(21-8-5-14-33-21)27-22(30)16-28-20-7-4-13-26-23(20)29(25(32)24(28)31)15-18-11-9-17(2)10-12-18/h4-5,7-14,19H,3,6,15-16H2,1-2H3,(H,27,30).
What are the key properties of 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopyrido[2,3-b]pyrazin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide?
2-[4-[(4-methylphenyl)methyl]-2,3-dioxopyrido[2,3-b]pyrazin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide has a molecular weight of 462.58 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopyrido[2,3-b]pyrazin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide is sourced from PubChem (CID 53030682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).