1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid

C24H28N2O4S — CID 134084760

IUPAC1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
SMILESCCCCN1C(=O)CN(C(=O)CSc2ccc(C(C)C)cc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C24H28N2O4S/c1-4-5-12-25-20-11-8-18(24(29)30)13-21(20)26(14-22(25)27)23(28)15-31-19-9-6-17(7-10-19)16(2)3/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,29,30)
InChIKeyGLRQSAOBWDMHLZ-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.78
Rot. Bonds8

About 1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid

1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid (PubChem CID 134084760) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
PubChem CID134084760
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
SMILESCCCCN1C(=O)CN(C(=O)CSc2ccc(C(C)C)cc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C24H28N2O4S/c1-4-5-12-25-20-11-8-18(24(29)30)13-21(20)26(14-22(25)27)23(28)15-31-19-9-6-17(7-10-19)16(2)3/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,29,30)
InChIKeyGLRQSAOBWDMHLZ-UHFFFAOYSA-N
XLogP4.78
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084744
1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid
CID 134084745
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-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084866
2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
CID 134084897
1-(2-methoxyethyl)-4-[2-(2-methoxyethylamino)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084825
1-methyl-2-oxo-4-(2-piperidin-1-ylacetyl)-3H-quinoxaline-6-carboxylic acid
CID 10813220
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82025318
1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711273
4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
CID 134084894
1-(2-aminopropyl)-4-methyl-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 117031201

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid?
The IUPAC name of 1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid (CID 134084760) is 1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid is CCCCN1C(=O)CN(C(=O)CSc2ccc(C(C)C)cc2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid?
The InChIKey is GLRQSAOBWDMHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-4-5-12-25-20-11-8-18(24(29)30)13-21(20)26(14-22(25)27)23(28)15-31-19-9-6-17(7-10-19)16(2)3/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,29,30).
What are the key properties of 1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid?
1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid has a molecular weight of 440.57 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 134084760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).