5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide

C23H23ClN2O2S — CID 16810739

About 5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide

5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide (PubChem CID 16810739) has the molecular formula C23H23ClN2O2S and a molecular weight of 426.97 g/mol. Its IUPAC name is 5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide
• PubChem CID: 16810739
• Molecular Formula: C23H23ClN2O2S
• Molecular Weight: 426.97 g/mol
• Exact Mass: 426.12
• IUPAC Name: 5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide
• SMILES: COc1ccc(Cl)cc1C(=O)NCC(c1cccs1)N1CCc2ccccc2C1
• InChI: InChI=1S/C23H23ClN2O2S/c1-28-21-9-8-18(24)13-19(21)23(27)25-14-20(22-7-4-12-29-22)26-11-10-16-5-2-3-6-17(16)15-26/h2-9,12-13,20H,10-11,14-15H2,1H3,(H,25,27)
• InChIKey: XKBUTLKAGHUAHL-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.97
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide?

The IUPAC name of 5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide (CID 16810739) is 5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide.

What is the SMILES notation for 5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide?

The canonical SMILES for 5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NCC(c1cccs1)N1CCc2ccccc2C1.

What is the InChIKey of 5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide?

The InChIKey is XKBUTLKAGHUAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2S/c1-28-21-9-8-18(24)13-19(21)23(27)25-14-20(22-7-4-12-29-22)26-11-10-16-5-2-3-6-17(16)15-26/h2-9,12-13,20H,10-11,14-15H2,1H3,(H,25,27).

What are the key properties of 5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide?

5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide has a molecular weight of 426.97 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide is sourced from PubChem (CID 16810739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).