4-acetyl-6-methoxy-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid

C20H22N2O6S — CID 118079343

IUPAC4-acetyl-6-methoxy-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCOc1cc2c(cc1-c1ccc(S(C)(=O)=O)cc1)N(C(=O)O)CC(C)N2C(C)=O
InChIInChI=1S/C20H22N2O6S/c1-12-11-21(20(24)25)17-9-16(14-5-7-15(8-6-14)29(4,26)27)19(28-3)10-18(17)22(12)13(2)23/h5-10,12H,11H2,1-4H3,(H,24,25)
InChIKeyWSQWVWUGRMADCW-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.01
Rot. Bonds3

About 4-acetyl-6-methoxy-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid

4-acetyl-6-methoxy-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118079343) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 4-acetyl-6-methoxy-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-6-methoxy-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118079343
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name4-acetyl-6-methoxy-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCOc1cc2c(cc1-c1ccc(S(C)(=O)=O)cc1)N(C(=O)O)CC(C)N2C(C)=O
InChIInChI=1S/C20H22N2O6S/c1-12-11-21(20(24)25)17-9-16(14-5-7-15(8-6-14)29(4,26)27)19(28-3)10-18(17)22(12)13(2)23/h5-10,12H,11H2,1-4H3,(H,24,25)
InChIKeyWSQWVWUGRMADCW-UHFFFAOYSA-N
XLogP3.01
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6-methoxy-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of 4-acetyl-6-methoxy-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118079343) is 4-acetyl-6-methoxy-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for 4-acetyl-6-methoxy-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for 4-acetyl-6-methoxy-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid is COc1cc2c(cc1-c1ccc(S(C)(=O)=O)cc1)N(C(=O)O)CC(C)N2C(C)=O.
What is the InChIKey of 4-acetyl-6-methoxy-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is WSQWVWUGRMADCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-12-11-21(20(24)25)17-9-16(14-5-7-15(8-6-14)29(4,26)27)19(28-3)10-18(17)22(12)13(2)23/h5-10,12H,11H2,1-4H3,(H,24,25).
What are the key properties of 4-acetyl-6-methoxy-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid?
4-acetyl-6-methoxy-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 418.47 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6-methoxy-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118079343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).