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

C27H26N2O4S — CID 134084744

IUPAC1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
SMILESCC(C)c1ccc(SCC(=O)N2CC(=O)N(Cc3ccccc3)c3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C27H26N2O4S/c1-18(2)20-8-11-22(12-9-20)34-17-26(31)29-16-25(30)28(15-19-6-4-3-5-7-19)23-13-10-21(27(32)33)14-24(23)29/h3-14,18H,15-17H2,1-2H3,(H,32,33)
InChIKeyGJNQPOPBVZEVGN-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.18
Rot. Bonds7

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

1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid (PubChem CID 134084744) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
PubChem CID134084744
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
SMILESCC(C)c1ccc(SCC(=O)N2CC(=O)N(Cc3ccccc3)c3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C27H26N2O4S/c1-18(2)20-8-11-22(12-9-20)34-17-26(31)29-16-25(30)28(15-19-6-4-3-5-7-19)23-13-10-21(27(32)33)14-24(23)29/h3-14,18H,15-17H2,1-2H3,(H,32,33)
InChIKeyGJNQPOPBVZEVGN-UHFFFAOYSA-N
XLogP5.18
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084760
4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084785
1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084748
3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid
CID 110452600
N-(1-benzylpiperidin-4-yl)-4-propan-2-ylbenzamide
CID 26681867
2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
CID 134084897
1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid
CID 151920961
1-methyl-2-oxo-4-(2-piperidin-1-ylacetyl)-3H-quinoxaline-6-carboxylic acid
CID 10813220
1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid
CID 134084745
1-benzyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]imidazolidine-2,4,5-trione
CID 7820037
1-(2-methoxyethyl)-4-[2-(2-methoxyethylamino)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084825
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid?
The IUPAC name of 1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid (CID 134084744) is 1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid is CC(C)c1ccc(SCC(=O)N2CC(=O)N(Cc3ccccc3)c3ccc(C(=O)O)cc32)cc1.
What is the InChIKey of 1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid?
The InChIKey is GJNQPOPBVZEVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-18(2)20-8-11-22(12-9-20)34-17-26(31)29-16-25(30)28(15-19-6-4-3-5-7-19)23-13-10-21(27(32)33)14-24(23)29/h3-14,18H,15-17H2,1-2H3,(H,32,33).
What are the key properties of 1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid?
1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid has a molecular weight of 474.58 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 134084744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).