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

C23H22N2O6S — CID 4103265

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

1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-nitrophenoxy)ethanone (PubChem CID 4103265) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-nitrophenoxy)ethanone.

Molecular Properties

• Compound Name: 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-nitrophenoxy)ethanone
• PubChem CID: 4103265
• Molecular Formula: C23H22N2O6S
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.12
• IUPAC Name: 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-nitrophenoxy)ethanone
• SMILES: COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)COc1ccccc1[N+](=O)[O-])CC2
• InChI: InChI=1S/C23H22N2O6S/c1-29-19-12-15-9-10-24(22(26)14-31-18-7-4-3-6-17(18)25(27)28)23(21-8-5-11-32-21)16(15)13-20(19)30-2/h3-8,11-13,23H,9-10,14H2,1-2H3
• InChIKey: KNDIHBJAOHBWDH-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 91.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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-nitrophenoxy)ethanone?

The IUPAC name of 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-nitrophenoxy)ethanone (CID 4103265) is 1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-nitrophenoxy)ethanone.

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

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

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

The InChIKey is KNDIHBJAOHBWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-29-19-12-15-9-10-24(22(26)14-31-18-7-4-3-6-17(18)25(27)28)23(21-8-5-11-32-21)16(15)13-20(19)30-2/h3-8,11-13,23H,9-10,14H2,1-2H3.

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

1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-nitrophenoxy)ethanone has a molecular weight of 454.50 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-nitrophenoxy)ethanone is sourced from PubChem (CID 4103265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).