2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide

C22H26FIN4O2S — CID 91179079

About 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide

2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (PubChem CID 91179079) has the molecular formula C22H26FIN4O2S and a molecular weight of 556.45 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
• PubChem CID: 91179079
• Molecular Formula: C22H26FIN4O2S
• Molecular Weight: 556.45 g/mol
• Exact Mass: 556.08
• IUPAC Name: 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
• SMILES: CN1CCC(NC(=O)c2c(Nc3ccc(I)cc3F)sc3c2CC(C)(C)CNC3=O)C1
• InChI: InChI=1S/C22H26FIN4O2S/c1-22(2)9-14-17(19(29)26-13-6-7-28(3)10-13)21(31-18(14)20(30)25-11-22)27-16-5-4-12(24)8-15(16)23/h4-5,8,13,27H,6-7,9-11H2,1-3H3,(H,25,30)(H,26,29)
• InChIKey: IAYAKSQLQZEDOV-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.45
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?

The IUPAC name of 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (CID 91179079) is 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide.

What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?

The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide is CN1CCC(NC(=O)c2c(Nc3ccc(I)cc3F)sc3c2CC(C)(C)CNC3=O)C1.

What is the InChIKey of 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?

The InChIKey is IAYAKSQLQZEDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FIN4O2S/c1-22(2)9-14-17(19(29)26-13-6-7-28(3)10-13)21(31-18(14)20(30)25-11-22)27-16-5-4-12(24)8-15(16)23/h4-5,8,13,27H,6-7,9-11H2,1-3H3,(H,25,30)(H,26,29).

What are the key properties of 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?

2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide has a molecular weight of 556.45 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide is sourced from PubChem (CID 91179079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).