2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline

C30H27N6O5S- — CID 174624252

About 2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline

2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline (PubChem CID 174624252) has the molecular formula C30H27N6O5S- and a molecular weight of 583.65 g/mol. Its IUPAC name is 2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline.

Molecular Properties

• Compound Name: 2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
• PubChem CID: 174624252
• Molecular Formula: C30H27N6O5S-
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.18
• IUPAC Name: 2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
• SMILES: COc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CCc3cccnc3)c2)S(=O)[O-])cc(OC)c1
• InChI: InChI=1S/C30H28N6O5S/c1-40-24-16-22(17-25(18-24)41-2)33-29-30(35-27-11-4-3-10-26(27)34-29)36(42(38)39)23-9-5-8-21(15-23)32-28(37)13-12-20-7-6-14-31-19-20/h3-11,14-19H,12-13H2,1-2H3,(H,32,37)(H,33,34)(H,38,39)/p-1
• InChIKey: DUWUIZKDYGVOLX-UHFFFAOYSA-M
• XLogP: 5.29
• TPSA: 141.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline?

The IUPAC name of 2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline (CID 174624252) is 2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline.

What is the SMILES notation for 2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline?

The canonical SMILES for 2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline is COc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CCc3cccnc3)c2)S(=O)[O-])cc(OC)c1.

What is the InChIKey of 2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline?

The InChIKey is DUWUIZKDYGVOLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28N6O5S/c1-40-24-16-22(17-25(18-24)41-2)33-29-30(35-27-11-4-3-10-26(27)34-29)36(42(38)39)23-9-5-8-21(15-23)32-28(37)13-12-20-7-6-14-31-19-20/h3-11,14-19H,12-13H2,1-2H3,(H,32,37)(H,33,34)(H,38,39)/p-1.

What are the key properties of 2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline?

2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline has a molecular weight of 583.65 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline is sourced from PubChem (CID 174624252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).