4-fluoro-3-methyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-1-benzothiophene-2-carboxamide

C25H27FN2O3S — CID 55902303

About 4-fluoro-3-methyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-1-benzothiophene-2-carboxamide

4-fluoro-3-methyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-1-benzothiophene-2-carboxamide (PubChem CID 55902303) has the molecular formula C25H27FN2O3S and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-3-methyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 55902303
• Molecular Formula: C25H27FN2O3S
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.17
• IUPAC Name: 4-fluoro-3-methyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-1-benzothiophene-2-carboxamide
• SMILES: CCC(NC(=O)c1sc2cccc(F)c2c1C)c1ccccc1OCC(=O)N1CCCC1
• InChI: InChI=1S/C25H27FN2O3S/c1-3-19(27-25(30)24-16(2)23-18(26)10-8-12-21(23)32-24)17-9-4-5-11-20(17)31-15-22(29)28-13-6-7-14-28/h4-5,8-12,19H,3,6-7,13-15H2,1-2H3,(H,27,30)
• InChIKey: ZXDLSMNLRKLGNM-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 4-fluoro-3-methyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-1-benzothiophene-2-carboxamide (CID 55902303) is 4-fluoro-3-methyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 4-fluoro-3-methyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 4-fluoro-3-methyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-1-benzothiophene-2-carboxamide is CCC(NC(=O)c1sc2cccc(F)c2c1C)c1ccccc1OCC(=O)N1CCCC1.

What is the InChIKey of 4-fluoro-3-methyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-1-benzothiophene-2-carboxamide?

The InChIKey is ZXDLSMNLRKLGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3S/c1-3-19(27-25(30)24-16(2)23-18(26)10-8-12-21(23)32-24)17-9-4-5-11-20(17)31-15-22(29)28-13-6-7-14-28/h4-5,8-12,19H,3,6-7,13-15H2,1-2H3,(H,27,30).

What are the key properties of 4-fluoro-3-methyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-1-benzothiophene-2-carboxamide?

4-fluoro-3-methyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-methyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55902303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).