1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone

C21H28N2O3S — CID 51252857

About 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone

1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone (PubChem CID 51252857) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone.

Molecular Properties

• Compound Name: 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone
• PubChem CID: 51252857
• Molecular Formula: C21H28N2O3S
• Molecular Weight: 388.53 g/mol
• Exact Mass: 388.18
• IUPAC Name: 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone
• SMILES: COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)CN(C)C(C)C)CC2
• InChI: InChI=1S/C21H28N2O3S/c1-14(2)22(3)13-20(24)23-9-8-15-11-17(25-4)18(26-5)12-16(15)21(23)19-7-6-10-27-19/h6-7,10-12,14,21H,8-9,13H2,1-5H3
• InChIKey: AVNSHVXIYARGTR-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.53
LogP ≤ 5	3.58
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-[methyl(propan-2-yl)amino]ethanone?

The IUPAC name of 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone (CID 51252857) is 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone.

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

The canonical SMILES for 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)CN(C)C(C)C)CC2.

What is the InChIKey of 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone?

The InChIKey is AVNSHVXIYARGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-14(2)22(3)13-20(24)23-9-8-15-11-17(25-4)18(26-5)12-16(15)21(23)19-7-6-10-27-19/h6-7,10-12,14,21H,8-9,13H2,1-5H3.

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

1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone has a molecular weight of 388.53 g/mol, XLogP of 3.58, 6 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-[methyl(propan-2-yl)amino]ethanone is sourced from PubChem (CID 51252857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).