[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C22H24N2O4S — CID 3901770

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 3901770) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 3901770
• Molecular Formula: C22H24N2O4S
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.15
• IUPAC Name: [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: CC1CCc2sc(C(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)cc2C1
• InChI: InChI=1S/C22H24N2O4S/c1-13-8-9-17-14(10-13)11-18(29-17)20(26)28-12-19(25)24-16-7-5-4-6-15(16)23-21(27)22(24,2)3/h4-7,11,13H,8-10,12H2,1-3H3,(H,23,27)
• InChIKey: XTKKVPIDQSZKSS-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 3901770) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC1CCc2sc(C(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)cc2C1.

What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is XTKKVPIDQSZKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-13-8-9-17-14(10-13)11-18(29-17)20(26)28-12-19(25)24-16-7-5-4-6-15(16)23-21(27)22(24,2)3/h4-7,11,13H,8-10,12H2,1-3H3,(H,23,27).

What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3901770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).