N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(3,4-dimethoxyphenyl)acetamide

C25H28N2O3S — CID 30605354

About N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 30605354) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 30605354
• Molecular Formula: C25H28N2O3S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.18
• IUPAC Name: N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)cc1OC
• InChI: InChI=1S/C25H28N2O3S/c1-29-23-8-7-18(13-24(23)30-2)14-25(28)26-15-22(21-10-12-31-17-21)27-11-9-19-5-3-4-6-20(19)16-27/h3-8,10,12-13,17,22H,9,11,14-16H2,1-2H3,(H,26,28)/t22-/m1/s1
• InChIKey: UWYCALCAVYOHQL-JOCHJYFZSA-N
• XLogP: 4.22
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 30605354) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(3,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)cc1OC.

What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is UWYCALCAVYOHQL-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-29-23-8-7-18(13-24(23)30-2)14-25(28)26-15-22(21-10-12-31-17-21)27-11-9-19-5-3-4-6-20(19)16-27/h3-8,10,12-13,17,22H,9,11,14-16H2,1-2H3,(H,26,28)/t22-/m1/s1.

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

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 436.58 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 30605354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).