S-(2,2-dimethylpropyl) 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate

C26H29N3O2S — CID 88878920

About S-(2,2-dimethylpropyl) 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate

S-(2,2-dimethylpropyl) 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate (PubChem CID 88878920) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is S-(2,2-dimethylpropyl) 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate.

Molecular Properties

• Compound Name: S-(2,2-dimethylpropyl) 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate
• PubChem CID: 88878920
• Molecular Formula: C26H29N3O2S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.20
• IUPAC Name: S-(2,2-dimethylpropyl) 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate
• SMILES: CC(C)N(C)c1nc2cc(C(=O)SCC(C)(C)C)ccc2nc1-c1cc2ccccc2o1
• InChI: InChI=1S/C26H29N3O2S/c1-16(2)29(6)24-23(22-14-17-9-7-8-10-21(17)31-22)27-19-12-11-18(13-20(19)28-24)25(30)32-15-26(3,4)5/h7-14,16H,15H2,1-6H3
• InChIKey: DJPCKNIUHVAOKS-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 59.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-(2,2-dimethylpropyl) 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate?

The IUPAC name of S-(2,2-dimethylpropyl) 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate (CID 88878920) is S-(2,2-dimethylpropyl) 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate.

What is the SMILES notation for S-(2,2-dimethylpropyl) 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate?

The canonical SMILES for S-(2,2-dimethylpropyl) 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate is CC(C)N(C)c1nc2cc(C(=O)SCC(C)(C)C)ccc2nc1-c1cc2ccccc2o1.

What is the InChIKey of S-(2,2-dimethylpropyl) 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate?

The InChIKey is DJPCKNIUHVAOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-16(2)29(6)24-23(22-14-17-9-7-8-10-21(17)31-22)27-19-12-11-18(13-20(19)28-24)25(30)32-15-26(3,4)5/h7-14,16H,15H2,1-6H3.

What are the key properties of S-(2,2-dimethylpropyl) 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate?

S-(2,2-dimethylpropyl) 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate has a molecular weight of 447.60 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-(2,2-dimethylpropyl) 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate is sourced from PubChem (CID 88878920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).