4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide

C25H25N3O4S — CID 46375725

IUPAC4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide
SMILESCCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCSCc3ccco3)cc2)c2ccccc21
InChIInChI=1S/C25H25N3O4S/c1-2-27-21-7-3-4-8-22(21)28(25(31)24(27)30)16-18-9-11-19(12-10-18)23(29)26-13-15-33-17-20-6-5-14-32-20/h3-12,14H,2,13,15-17H2,1H3,(H,26,29)
InChIKeyDPJJSTTYFZGEPN-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.49
Rot. Bonds9

About 4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide

4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide (PubChem CID 46375725) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide
PubChem CID46375725
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide
SMILESCCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCSCc3ccco3)cc2)c2ccccc21
InChIInChI=1S/C25H25N3O4S/c1-2-27-21-7-3-4-8-22(21)28(25(31)24(27)30)16-18-9-11-19(12-10-18)23(29)26-13-15-33-17-20-6-5-14-32-20/h3-12,14H,2,13,15-17H2,1H3,(H,26,29)
InChIKeyDPJJSTTYFZGEPN-UHFFFAOYSA-N
XLogP3.49
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(methoxymethyl)benzamide
CID 18113780
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 50815603
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 50815808
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[(2-methylphenyl)methyl]benzamide
CID 50815789
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 38463251
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide
CID 46259566
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 27824397
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methoxypyridine-3-carboxamide
CID 18113853
N-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide
CID 50815625
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 50815790
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,4,5-trimethoxybenzamide
CID 8961027
methyl 6-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylate
CID 5009139

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide?
The IUPAC name of 4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide (CID 46375725) is 4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide?
The canonical SMILES for 4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide is CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCSCc3ccco3)cc2)c2ccccc21.
What is the InChIKey of 4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide?
The InChIKey is DPJJSTTYFZGEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-2-27-21-7-3-4-8-22(21)28(25(31)24(27)30)16-18-9-11-19(12-10-18)23(29)26-13-15-33-17-20-6-5-14-32-20/h3-12,14H,2,13,15-17H2,1H3,(H,26,29).
What are the key properties of 4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide?
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide has a molecular weight of 463.56 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 46375725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).