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

C23H30FIN4O4S — CID 90839409

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

N-[2-[bis(2-hydroxyethyl)amino]ethyl]-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (PubChem CID 90839409) has the molecular formula C23H30FIN4O4S and a molecular weight of 604.49 g/mol. Its IUPAC name is N-[2-[bis(2-hydroxyethyl)amino]ethyl]-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-[bis(2-hydroxyethyl)amino]ethyl]-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
• PubChem CID: 90839409
• Molecular Formula: C23H30FIN4O4S
• Molecular Weight: 604.49 g/mol
• Exact Mass: 604.10
• IUPAC Name: N-[2-[bis(2-hydroxyethyl)amino]ethyl]-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)NCCN(CCO)CCO)c2C1
• InChI: InChI=1S/C23H30FIN4O4S/c1-23(2)12-15-18(20(32)26-5-6-29(7-9-30)8-10-31)22(34-19(15)21(33)27-13-23)28-17-4-3-14(25)11-16(17)24/h3-4,11,28,30-31H,5-10,12-13H2,1-2H3,(H,26,32)(H,27,33)
• InChIKey: QLKTXTPAHLCJKP-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 113.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.49
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-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-[bis(2-hydroxyethyl)amino]ethyl]-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (CID 90839409) is N-[2-[bis(2-hydroxyethyl)amino]ethyl]-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-[bis(2-hydroxyethyl)amino]ethyl]-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-[bis(2-hydroxyethyl)amino]ethyl]-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)NCCN(CCO)CCO)c2C1.

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

The InChIKey is QLKTXTPAHLCJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FIN4O4S/c1-23(2)12-15-18(20(32)26-5-6-29(7-9-30)8-10-31)22(34-19(15)21(33)27-13-23)28-17-4-3-14(25)11-16(17)24/h3-4,11,28,30-31H,5-10,12-13H2,1-2H3,(H,26,32)(H,27,33).

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

N-[2-[bis(2-hydroxyethyl)amino]ethyl]-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 604.49 g/mol, XLogP of 2.56, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[bis(2-hydroxyethyl)amino]ethyl]-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 90839409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).