2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide

C23H24FN2OS+ — CID 7525990

About 2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide

2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide (PubChem CID 7525990) has the molecular formula C23H24FN2OS+ and a molecular weight of 395.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide
• PubChem CID: 7525990
• Molecular Formula: C23H24FN2OS+
• Molecular Weight: 395.52 g/mol
• Exact Mass: 395.16
• IUPAC Name: 2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide
• SMILES: O=C(Cc1ccc(F)cc1)NC[C@@H](c1cccs1)[NH+]1CCc2ccccc2C1
• InChI: InChI=1S/C23H23FN2OS/c24-20-9-7-17(8-10-20)14-23(27)25-15-21(22-6-3-13-28-22)26-12-11-18-4-1-2-5-19(18)16-26/h1-10,13,21H,11-12,14-16H2,(H,25,27)/p+1/t21-/m0/s1
• InChIKey: LWHJCIDQBANMMR-NRFANRHFSA-O
• XLogP: 2.93
• TPSA: 33.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.52
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide?

The IUPAC name of 2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide (CID 7525990) is 2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide is O=C(Cc1ccc(F)cc1)NC[C@@H](c1cccs1)[NH+]1CCc2ccccc2C1.

What is the InChIKey of 2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide?

The InChIKey is LWHJCIDQBANMMR-NRFANRHFSA-O. The full InChI is InChI=1S/C23H23FN2OS/c24-20-9-7-17(8-10-20)14-23(27)25-15-21(22-6-3-13-28-22)26-12-11-18-4-1-2-5-19(18)16-26/h1-10,13,21H,11-12,14-16H2,(H,25,27)/p+1/t21-/m0/s1.

What are the key properties of 2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide?

2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide has a molecular weight of 395.52 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 7525990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).