3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxy-2-methylpropyl)benzamide

C27H25ClFNO2S — CID 59193887

About 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxy-2-methylpropyl)benzamide

3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxy-2-methylpropyl)benzamide (PubChem CID 59193887) has the molecular formula C27H25ClFNO2S and a molecular weight of 482.02 g/mol. Its IUPAC name is 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxy-2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxy-2-methylpropyl)benzamide
• PubChem CID: 59193887
• Molecular Formula: C27H25ClFNO2S
• Molecular Weight: 482.02 g/mol
• Exact Mass: 481.13
• IUPAC Name: 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxy-2-methylpropyl)benzamide
• SMILES: COC(C)(C)CNC(=O)c1cccc(-c2cccc3cc(Cc4cc(F)cc(Cl)c4)sc23)c1
• InChI: InChI=1S/C27H25ClFNO2S/c1-27(2,32-3)16-30-26(31)20-8-4-6-18(13-20)24-9-5-7-19-14-23(33-25(19)24)12-17-10-21(28)15-22(29)11-17/h4-11,13-15H,12,16H2,1-3H3,(H,30,31)
• InChIKey: SBIFUPDTCVFLHC-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.02
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxy-2-methylpropyl)benzamide (CID 59193887) is 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxy-2-methylpropyl)benzamide.

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

The canonical SMILES for 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxy-2-methylpropyl)benzamide is COC(C)(C)CNC(=O)c1cccc(-c2cccc3cc(Cc4cc(F)cc(Cl)c4)sc23)c1.

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

The InChIKey is SBIFUPDTCVFLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFNO2S/c1-27(2,32-3)16-30-26(31)20-8-4-6-18(13-20)24-9-5-7-19-14-23(33-25(19)24)12-17-10-21(28)15-22(29)11-17/h4-11,13-15H,12,16H2,1-3H3,(H,30,31).

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

3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxy-2-methylpropyl)benzamide has a molecular weight of 482.02 g/mol, XLogP of 7.11, 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]-1-benzothiophen-7-yl]-N-(2-methoxy-2-methylpropyl)benzamide is sourced from PubChem (CID 59193887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).