3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

C25H27FN2O2S — CID 110089083

About 3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 110089083) has the molecular formula C25H27FN2O2S and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
• PubChem CID: 110089083
• Molecular Formula: C25H27FN2O2S
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.18
• IUPAC Name: 3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
• SMILES: CC(C)NC(=O)c1sc2ccccc2c1C1CCN(C(=O)CCc2ccccc2F)C1
• InChI: InChI=1S/C25H27FN2O2S/c1-16(2)27-25(30)24-23(19-8-4-6-10-21(19)31-24)18-13-14-28(15-18)22(29)12-11-17-7-3-5-9-20(17)26/h3-10,16,18H,11-15H2,1-2H3,(H,27,30)
• InChIKey: LUHWHJZDDMQUAP-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (CID 110089083) is 3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is CC(C)NC(=O)c1sc2ccccc2c1C1CCN(C(=O)CCc2ccccc2F)C1.

What is the InChIKey of 3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

The InChIKey is LUHWHJZDDMQUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2S/c1-16(2)27-25(30)24-23(19-8-4-6-10-21(19)31-24)18-13-14-28(15-18)22(29)12-11-17-7-3-5-9-20(17)26/h3-10,16,18H,11-15H2,1-2H3,(H,27,30).

What are the key properties of 3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110089083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).