2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline

C30H25FN5O5S- — CID 174624192

About 2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline

2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline (PubChem CID 174624192) has the molecular formula C30H25FN5O5S- and a molecular weight of 586.63 g/mol. Its IUPAC name is 2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline.

Molecular Properties

• Compound Name: 2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
• PubChem CID: 174624192
• Molecular Formula: C30H25FN5O5S-
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.16
• IUPAC Name: 2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
• SMILES: COc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)c3cc(F)ccc3C)c2)S(=O)[O-])cc(OC)c1
• InChI: InChI=1S/C30H26FN5O5S/c1-18-11-12-19(31)13-25(18)30(37)33-20-7-6-8-22(14-20)36(42(38)39)29-28(34-26-9-4-5-10-27(26)35-29)32-21-15-23(40-2)17-24(16-21)41-3/h4-17H,1-3H3,(H,32,34)(H,33,37)(H,38,39)/p-1
• InChIKey: AXHTUGYBOXOEBI-UHFFFAOYSA-M
• XLogP: 6.02
• TPSA: 128.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline?

The IUPAC name of 2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline (CID 174624192) is 2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline.

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

The canonical SMILES for 2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline is COc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)c3cc(F)ccc3C)c2)S(=O)[O-])cc(OC)c1.

What is the InChIKey of 2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline?

The InChIKey is AXHTUGYBOXOEBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H26FN5O5S/c1-18-11-12-19(31)13-25(18)30(37)33-20-7-6-8-22(14-20)36(42(38)39)29-28(34-26-9-4-5-10-27(26)35-29)32-21-15-23(40-2)17-24(16-21)41-3/h4-17H,1-3H3,(H,32,34)(H,33,37)(H,38,39)/p-1.

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

2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline has a molecular weight of 586.63 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline is sourced from PubChem (CID 174624192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).