[[6-[2-methoxy-4-(2-methylpropylsulfonyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate

C29H34N2O7S2 — CID 25118120

About [[6-[2-methoxy-4-(2-methylpropylsulfonyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate

[[6-[2-methoxy-4-(2-methylpropylsulfonyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate (PubChem CID 25118120) has the molecular formula C29H34N2O7S2 and a molecular weight of 586.73 g/mol. Its IUPAC name is [[6-[2-methoxy-4-(2-methylpropylsulfonyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate.

Molecular Properties

• Compound Name: [[6-[2-methoxy-4-(2-methylpropylsulfonyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate
• PubChem CID: 25118120
• Molecular Formula: C29H34N2O7S2
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.18
• IUPAC Name: [[6-[2-methoxy-4-(2-methylpropylsulfonyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate
• SMILES: COc1cc(OS(=O)(=O)CC(C)C)ccc1-c1ccc2c(c1C(OC=O)c1ccc(C)s1)N(C)C(=O)C(C)(C)N2
• InChI: InChI=1S/C29H34N2O7S2/c1-17(2)15-40(34,35)38-19-9-10-20(23(14-19)36-7)21-11-12-22-26(31(6)28(33)29(4,5)30-22)25(21)27(37-16-32)24-13-8-18(3)39-24/h8-14,16-17,27,30H,15H2,1-7H3
• InChIKey: YPJRAYOZQLCQTF-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[6-[2-methoxy-4-(2-methylpropylsulfonyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate?

The IUPAC name of [[6-[2-methoxy-4-(2-methylpropylsulfonyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate (CID 25118120) is [[6-[2-methoxy-4-(2-methylpropylsulfonyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate.

What is the SMILES notation for [[6-[2-methoxy-4-(2-methylpropylsulfonyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate?

The canonical SMILES for [[6-[2-methoxy-4-(2-methylpropylsulfonyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate is COc1cc(OS(=O)(=O)CC(C)C)ccc1-c1ccc2c(c1C(OC=O)c1ccc(C)s1)N(C)C(=O)C(C)(C)N2.

What is the InChIKey of [[6-[2-methoxy-4-(2-methylpropylsulfonyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate?

The InChIKey is YPJRAYOZQLCQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7S2/c1-17(2)15-40(34,35)38-19-9-10-20(23(14-19)36-7)21-11-12-22-26(31(6)28(33)29(4,5)30-22)25(21)27(37-16-32)24-13-8-18(3)39-24/h8-14,16-17,27,30H,15H2,1-7H3.

What are the key properties of [[6-[2-methoxy-4-(2-methylpropylsulfonyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate?

[[6-[2-methoxy-4-(2-methylpropylsulfonyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate has a molecular weight of 586.73 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-[2-methoxy-4-(2-methylpropylsulfonyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate is sourced from PubChem (CID 25118120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).