3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide

C25H20ClF2NO2S — CID 59193996

About 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide

3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide (PubChem CID 59193996) has the molecular formula C25H20ClF2NO2S and a molecular weight of 471.96 g/mol. Its IUPAC name is 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
• PubChem CID: 59193996
• Molecular Formula: C25H20ClF2NO2S
• Molecular Weight: 471.96 g/mol
• Exact Mass: 471.09
• IUPAC Name: 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
• SMILES: COCCNC(=O)c1cccc(-c2ccc(F)c3cc(Cc4cc(F)cc(Cl)c4)sc23)c1
• InChI: InChI=1S/C25H20ClF2NO2S/c1-31-8-7-29-25(30)17-4-2-3-16(12-17)21-5-6-23(28)22-14-20(32-24(21)22)11-15-9-18(26)13-19(27)10-15/h2-6,9-10,12-14H,7-8,11H2,1H3,(H,29,30)
• InChIKey: BKUKDVJXPAGGMF-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.96
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide?

The IUPAC name of 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide (CID 59193996) is 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide?

The canonical SMILES for 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(-c2ccc(F)c3cc(Cc4cc(F)cc(Cl)c4)sc23)c1.

What is the InChIKey of 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide?

The InChIKey is BKUKDVJXPAGGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2NO2S/c1-31-8-7-29-25(30)17-4-2-3-16(12-17)21-5-6-23(28)22-14-20(32-24(21)22)11-15-9-18(26)13-19(27)10-15/h2-6,9-10,12-14H,7-8,11H2,1H3,(H,29,30).

What are the key properties of 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide?

3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide has a molecular weight of 471.96 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 59193996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).