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

C22H25FIN5O3S — CID 91313361

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

2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (PubChem CID 91313361) has the molecular formula C22H25FIN5O3S and a molecular weight of 585.44 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
• PubChem CID: 91313361
• Molecular Formula: C22H25FIN5O3S
• Molecular Weight: 585.44 g/mol
• Exact Mass: 585.07
• IUPAC Name: 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
• SMILES: CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)NCCN3CCNC3=O)c2C1
• InChI: InChI=1S/C22H25FIN5O3S/c1-22(2)10-13-16(18(30)25-5-7-29-8-6-26-21(29)32)20(33-17(13)19(31)27-11-22)28-15-4-3-12(24)9-14(15)23/h3-4,9,28H,5-8,10-11H2,1-2H3,(H,25,30)(H,26,32)(H,27,31)
• InChIKey: FXIQZLCBKXUSME-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 102.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.44
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
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-8-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?

The IUPAC name of 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (CID 91313361) is 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-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-8-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?

The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide is CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)NCCN3CCNC3=O)c2C1.

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

The InChIKey is FXIQZLCBKXUSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FIN5O3S/c1-22(2)10-13-16(18(30)25-5-7-29-8-6-26-21(29)32)20(33-17(13)19(31)27-11-22)28-15-4-3-12(24)9-14(15)23/h3-4,9,28H,5-8,10-11H2,1-2H3,(H,25,30)(H,26,32)(H,27,31).

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

2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide has a molecular weight of 585.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 4 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-8-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide is sourced from PubChem (CID 91313361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).