(2S)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-thiophen-2-ylpropanamide

C24H21FIN3O5S — CID 90947782

About (2S)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-thiophen-2-ylpropanamide

(2S)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-thiophen-2-ylpropanamide (PubChem CID 90947782) has the molecular formula C24H21FIN3O5S and a molecular weight of 609.42 g/mol. Its IUPAC name is (2S)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-thiophen-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-thiophen-2-ylpropanamide
• PubChem CID: 90947782
• Molecular Formula: C24H21FIN3O5S
• Molecular Weight: 609.42 g/mol
• Exact Mass: 609.02
• IUPAC Name: (2S)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-thiophen-2-ylpropanamide
• SMILES: O=C(Nc1ccc(I)cc1F)[C@H](Cc1cccs1)n1c(O)c(-c2ccc(OCCO)cc2)[nH]c1=O
• InChI: InChI=1S/C24H21FIN3O5S/c25-18-12-15(26)5-8-19(18)27-22(31)20(13-17-2-1-11-35-17)29-23(32)21(28-24(29)33)14-3-6-16(7-4-14)34-10-9-30/h1-8,11-12,20,30,32H,9-10,13H2,(H,27,31)(H,28,33)/t20-/m0/s1
• InChIKey: DJSLLWJLADOMAQ-FQEVSTJZSA-N
• XLogP: 4.15
• TPSA: 116.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.42
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
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 (2S)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-thiophen-2-ylpropanamide?

The IUPAC name of (2S)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-thiophen-2-ylpropanamide (CID 90947782) is (2S)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-thiophen-2-ylpropanamide.

What is the SMILES notation for (2S)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-thiophen-2-ylpropanamide?

The canonical SMILES for (2S)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-thiophen-2-ylpropanamide is O=C(Nc1ccc(I)cc1F)[C@H](Cc1cccs1)n1c(O)c(-c2ccc(OCCO)cc2)[nH]c1=O.

What is the InChIKey of (2S)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-thiophen-2-ylpropanamide?

The InChIKey is DJSLLWJLADOMAQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21FIN3O5S/c25-18-12-15(26)5-8-19(18)27-22(31)20(13-17-2-1-11-35-17)29-23(32)21(28-24(29)33)14-3-6-16(7-4-14)34-10-9-30/h1-8,11-12,20,30,32H,9-10,13H2,(H,27,31)(H,28,33)/t20-/m0/s1.

What are the key properties of (2S)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-thiophen-2-ylpropanamide?

(2S)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-thiophen-2-ylpropanamide has a molecular weight of 609.42 g/mol, XLogP of 4.15, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 90947782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).