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

C21H24FIN4O2S — CID 57396757

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

2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-pyrrolidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (PubChem CID 57396757) has the molecular formula C21H24FIN4O2S and a molecular weight of 542.42 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-pyrrolidin-3-yl]-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-[(3R)-pyrrolidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
• PubChem CID: 57396757
• Molecular Formula: C21H24FIN4O2S
• Molecular Weight: 542.42 g/mol
• Exact Mass: 542.06
• IUPAC Name: 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-pyrrolidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
• SMILES: CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[C@@H]3CCNC3)c2C1
• InChI: InChI=1S/C21H24FIN4O2S/c1-21(2)8-13-16(18(28)26-12-5-6-24-9-12)20(30-17(13)19(29)25-10-21)27-15-4-3-11(23)7-14(15)22/h3-4,7,12,24,27H,5-6,8-10H2,1-2H3,(H,25,29)(H,26,28)/t12-/m1/s1
• InChIKey: CCKLGAATCPQJFO-GFCCVEGCSA-N
• XLogP: 3.64
• TPSA: 82.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	3.64
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-[(3R)-pyrrolidin-3-yl]-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-[(3R)-pyrrolidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (CID 57396757) is 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-pyrrolidin-3-yl]-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-[(3R)-pyrrolidin-3-yl]-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-[(3R)-pyrrolidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide is CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[C@@H]3CCNC3)c2C1.

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

The InChIKey is CCKLGAATCPQJFO-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H24FIN4O2S/c1-21(2)8-13-16(18(28)26-12-5-6-24-9-12)20(30-17(13)19(29)25-10-21)27-15-4-3-11(23)7-14(15)22/h3-4,7,12,24,27H,5-6,8-10H2,1-2H3,(H,25,29)(H,26,28)/t12-/m1/s1.

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

2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-pyrrolidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide has a molecular weight of 542.42 g/mol, XLogP of 3.64, 4 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-[(3R)-pyrrolidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide is sourced from PubChem (CID 57396757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).