2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide

C25H24ClN3O3S — CID 46357392

IUPAC2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide
SMILESCCCC(NC(=O)Cn1c(=O)c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21)c1cccs1
InChIInChI=1S/C25H24ClN3O3S/c1-2-6-19(22-9-5-14-33-22)27-23(30)16-29-21-8-4-3-7-20(21)28(24(31)25(29)32)15-17-10-12-18(26)13-11-17/h3-5,7-14,19H,2,6,15-16H2,1H3,(H,27,30)
InChIKeyDVFUKKPXPGTVQU-UHFFFAOYSA-N
MW482.01 g/mol
LogP4.58
Rot. Bonds8

About 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide

2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide (PubChem CID 46357392) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide
PubChem CID46357392
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC Name2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide
SMILESCCCC(NC(=O)Cn1c(=O)c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21)c1cccs1
InChIInChI=1S/C25H24ClN3O3S/c1-2-6-19(22-9-5-14-33-22)27-23(30)16-29-21-8-4-3-7-20(21)28(24(31)25(29)32)15-17-10-12-18(26)13-11-17/h3-5,7-14,19H,2,6,15-16H2,1H3,(H,27,30)
InChIKeyDVFUKKPXPGTVQU-UHFFFAOYSA-N
XLogP4.58
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide (CID 46357392) is 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide is CCCC(NC(=O)Cn1c(=O)c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21)c1cccs1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide?
The InChIKey is DVFUKKPXPGTVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-2-6-19(22-9-5-14-33-22)27-23(30)16-29-21-8-4-3-7-20(21)28(24(31)25(29)32)15-17-10-12-18(26)13-11-17/h3-5,7-14,19H,2,6,15-16H2,1H3,(H,27,30).
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide?
2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide has a molecular weight of 482.01 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(1-thiophen-2-ylbutyl)acetamide is sourced from PubChem (CID 46357392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).