4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid

C20H23N3O5S — CID 134084811

IUPAC4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid
SMILESCOCCNCC(=O)N1CC(=O)N(CCc2cccs2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C20H23N3O5S/c1-28-9-7-21-12-18(24)23-13-19(25)22(8-6-15-3-2-10-29-15)16-5-4-14(20(26)27)11-17(16)23/h2-5,10-11,21H,6-9,12-13H2,1H3,(H,26,27)
InChIKeyCCROXWMPJMPETP-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.60
Rot. Bonds9

About 4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid

4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid (PubChem CID 134084811) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid
PubChem CID134084811
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid
SMILESCOCCNCC(=O)N1CC(=O)N(CCc2cccs2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C20H23N3O5S/c1-28-9-7-21-12-18(24)23-13-19(25)22(8-6-15-3-2-10-29-15)16-5-4-14(20(26)27)11-17(16)23/h2-5,10-11,21H,6-9,12-13H2,1H3,(H,26,27)
InChIKeyCCROXWMPJMPETP-UHFFFAOYSA-N
XLogP1.60
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid with MolForge

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Related Compounds

1-(2-methoxyethyl)-4-[2-(2-methoxyethylamino)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084825
1-(2-methoxyethyl)-2-oxo-4-[2-(oxolan-2-ylmethylamino)acetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084827
2-oxo-1-(2-thiophen-2-ylethyl)-3H-indole-6-carboxylic acid
CID 102710944
2-(2-methoxyethylamino)-N-(2-thiophen-2-ylethyl)acetamide;hydrochloride
CID 119687947
1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711328
2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
CID 134084897
1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084748
2-oxo-1-(2-thiophen-2-ylethyl)pyridine-4-carboxylic acid
CID 82901967
1-(2-thiophen-2-ylethyl)indole-5-carboxylic acid
CID 63775889
1-(3-methoxypropyl)-2-oxo-3H-indole-5-carboxylic acid
CID 102711072
1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084760
2-(2-methoxyethylamino)-1-(2-thiophen-2-ylmorpholin-4-yl)ethanone;hydrochloride
CID 119757336

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid?
The IUPAC name of 4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid (CID 134084811) is 4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid is COCCNCC(=O)N1CC(=O)N(CCc2cccs2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid?
The InChIKey is CCROXWMPJMPETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-28-9-7-21-12-18(24)23-13-19(25)22(8-6-15-3-2-10-29-15)16-5-4-14(20(26)27)11-17(16)23/h2-5,10-11,21H,6-9,12-13H2,1H3,(H,26,27).
What are the key properties of 4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid?
4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid has a molecular weight of 417.49 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 134084811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).