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

C19H20FIN4O3S — CID 91408893

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

N-(2-amino-2-oxoethyl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (PubChem CID 91408893) has the molecular formula C19H20FIN4O3S and a molecular weight of 530.36 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
• PubChem CID: 91408893
• Molecular Formula: C19H20FIN4O3S
• Molecular Weight: 530.36 g/mol
• Exact Mass: 530.03
• IUPAC Name: N-(2-amino-2-oxoethyl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
• SMILES: CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)NCC(N)=O)c2C1
• InChI: InChI=1S/C19H20FIN4O3S/c1-19(2)6-10-14(16(27)23-7-13(22)26)18(29-15(10)17(28)24-8-19)25-12-4-3-9(21)5-11(12)20/h3-5,25H,6-8H2,1-2H3,(H2,22,26)(H,23,27)(H,24,28)
• InChIKey: PSVJWMYKIGKBCL-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 113.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.36
LogP ≤ 5	2.76
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 N-(2-amino-2-oxoethyl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (CID 91408893) is N-(2-amino-2-oxoethyl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide.

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

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

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

The InChIKey is PSVJWMYKIGKBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FIN4O3S/c1-19(2)6-10-14(16(27)23-7-13(22)26)18(29-15(10)17(28)24-8-19)25-12-4-3-9(21)5-11(12)20/h3-5,25H,6-8H2,1-2H3,(H2,22,26)(H,23,27)(H,24,28).

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

N-(2-amino-2-oxoethyl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide has a molecular weight of 530.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide is sourced from PubChem (CID 91408893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).