1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone

C29H27NO4S — CID 42905440

About 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone

1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone (PubChem CID 42905440) has the molecular formula C29H27NO4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone.

Molecular Properties

• Compound Name: 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone
• PubChem CID: 42905440
• Molecular Formula: C29H27NO4S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.17
• IUPAC Name: 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone
• SMILES: COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)COc1ccccc1-c1ccccc1)CC2
• InChI: InChI=1S/C29H27NO4S/c1-32-25-17-21-14-15-30(29(27-13-8-16-35-27)23(21)18-26(25)33-2)28(31)19-34-24-12-7-6-11-22(24)20-9-4-3-5-10-20/h3-13,16-18,29H,14-15,19H2,1-2H3
• InChIKey: ALARHYCGMDJTJP-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone?

The IUPAC name of 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone (CID 42905440) is 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone.

What is the SMILES notation for 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone?

The canonical SMILES for 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)COc1ccccc1-c1ccccc1)CC2.

What is the InChIKey of 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone?

The InChIKey is ALARHYCGMDJTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4S/c1-32-25-17-21-14-15-30(29(27-13-8-16-35-27)23(21)18-26(25)33-2)28(31)19-34-24-12-7-6-11-22(24)20-9-4-3-5-10-20/h3-13,16-18,29H,14-15,19H2,1-2H3.

What are the key properties of 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone?

1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone has a molecular weight of 485.61 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone is sourced from PubChem (CID 42905440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).