1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]oxy]ethanone

C29H27NO6S — CID 90489398

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]oxy]ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]oxy]ethanone (PubChem CID 90489398) has the molecular formula C29H27NO6S and a molecular weight of 517.60 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]oxy]ethanone.

Molecular Properties

• Compound Name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]oxy]ethanone
• PubChem CID: 90489398
• Molecular Formula: C29H27NO6S
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.16
• IUPAC Name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]oxy]ethanone
• SMILES: COc1cc2c(cc1OC)CN(C(=O)COc1ccc3occ(C(=O)c4ccc(SC)cc4)c3c1)CC2
• InChI: InChI=1S/C29H27NO6S/c1-33-26-12-19-10-11-30(15-20(19)13-27(26)34-2)28(31)17-35-21-6-9-25-23(14-21)24(16-36-25)29(32)18-4-7-22(37-3)8-5-18/h4-9,12-14,16H,10-11,15,17H2,1-3H3
• InChIKey: ZGLGAMHHKCAGPM-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 78.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]oxy]ethanone?

The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]oxy]ethanone (CID 90489398) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]oxy]ethanone.

What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]oxy]ethanone?

The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]oxy]ethanone is COc1cc2c(cc1OC)CN(C(=O)COc1ccc3occ(C(=O)c4ccc(SC)cc4)c3c1)CC2.

What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]oxy]ethanone?

The InChIKey is ZGLGAMHHKCAGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO6S/c1-33-26-12-19-10-11-30(15-20(19)13-27(26)34-2)28(31)17-35-21-6-9-25-23(14-21)24(16-36-25)29(32)18-4-7-22(37-3)8-5-18/h4-9,12-14,16H,10-11,15,17H2,1-3H3.

What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]oxy]ethanone?

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]oxy]ethanone has a molecular weight of 517.60 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]oxy]ethanone is sourced from PubChem (CID 90489398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).