[6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate

C26H30N2O7S2 — CID 89098562

About [6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate

[6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate (PubChem CID 89098562) has the molecular formula C26H30N2O7S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is [6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
• PubChem CID: 89098562
• Molecular Formula: C26H30N2O7S2
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.15
• IUPAC Name: [6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
• SMILES: COc1cc(OS(C)(=O)=O)ccc1-c1ccc2c(c1COC(=O)C1CC=C(C)S1)N(C)C(=O)C(C)(C)N2
• InChI: InChI=1S/C26H30N2O7S2/c1-15-7-12-22(36-15)24(29)34-14-19-17(10-11-20-23(19)28(4)25(30)26(2,3)27-20)18-9-8-16(13-21(18)33-5)35-37(6,31)32/h7-11,13,22,27H,12,14H2,1-6H3
• InChIKey: IAHYMRGZILXPIT-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate?

The IUPAC name of [6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate (CID 89098562) is [6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate.

What is the SMILES notation for [6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate?

The canonical SMILES for [6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate is COc1cc(OS(C)(=O)=O)ccc1-c1ccc2c(c1COC(=O)C1CC=C(C)S1)N(C)C(=O)C(C)(C)N2.

What is the InChIKey of [6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate?

The InChIKey is IAHYMRGZILXPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O7S2/c1-15-7-12-22(36-15)24(29)34-14-19-17(10-11-20-23(19)28(4)25(30)26(2,3)27-20)18-9-8-16(13-21(18)33-5)35-37(6,31)32/h7-11,13,22,27H,12,14H2,1-6H3.

What are the key properties of [6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate?

[6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate has a molecular weight of 546.67 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate is sourced from PubChem (CID 89098562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).