1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid

C19H25N3O4S — CID 134084745

IUPAC1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid
SMILESCCCCN1C(=O)CN(C(=O)CN2CCSCC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C19H25N3O4S/c1-2-3-6-21-15-5-4-14(19(25)26)11-16(15)22(13-18(21)24)17(23)12-20-7-9-27-10-8-20/h4-5,11H,2-3,6-10,12-13H2,1H3,(H,25,26)
InChIKeyRUUSMCVCWABPGG-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.91
Rot. Bonds6

About 1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid

1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid (PubChem CID 134084745) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid
PubChem CID134084745
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid
SMILESCCCCN1C(=O)CN(C(=O)CN2CCSCC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C19H25N3O4S/c1-2-3-6-21-15-5-4-14(19(25)26)11-16(15)22(13-18(21)24)17(23)12-20-7-9-27-10-8-20/h4-5,11H,2-3,6-10,12-13H2,1H3,(H,25,26)
InChIKeyRUUSMCVCWABPGG-UHFFFAOYSA-N
XLogP1.91
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084748
1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084752
1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084760
1-methyl-2-oxo-4-(2-piperidin-1-ylacetyl)-3H-quinoxaline-6-carboxylic acid
CID 10813220
1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084866
1-(2-methoxyethyl)-4-[2-(2-methoxyethylamino)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084825
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82025318
1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711273
2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
CID 134084897
4-[2-(2-methoxyethylamino)acetyl]-2-oxo-1-(2-thiophen-2-ylethyl)-3H-quinoxaline-6-carboxylic acid
CID 134084811
1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084744
4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
CID 134084894

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid?
The IUPAC name of 1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid (CID 134084745) is 1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid is CCCCN1C(=O)CN(C(=O)CN2CCSCC2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid?
The InChIKey is RUUSMCVCWABPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-2-3-6-21-15-5-4-14(19(25)26)11-16(15)22(13-18(21)24)17(23)12-20-7-9-27-10-8-20/h4-5,11H,2-3,6-10,12-13H2,1H3,(H,25,26).
What are the key properties of 1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid?
1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid has a molecular weight of 391.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 134084745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).