[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate

C25H23NO6S — CID 46608646

About [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate (PubChem CID 46608646) has the molecular formula C25H23NO6S and a molecular weight of 465.53 g/mol. Its IUPAC name is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate.

Molecular Properties

• Compound Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
• PubChem CID: 46608646
• Molecular Formula: C25H23NO6S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.12
• IUPAC Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
• SMILES: COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1ccccc1C(=O)c1cccs1)CC2
• InChI: InChI=1S/C25H23NO6S/c1-30-20-12-16-9-10-26(14-17(16)13-21(20)31-2)23(27)15-32-25(29)19-7-4-3-6-18(19)24(28)22-8-5-11-33-22/h3-8,11-13H,9-10,14-15H2,1-2H3
• InChIKey: JAVNVWHXUGOFDY-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate?

The IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate (CID 46608646) is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate.

What is the SMILES notation for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate?

The canonical SMILES for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate is COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1ccccc1C(=O)c1cccs1)CC2.

What is the InChIKey of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate?

The InChIKey is JAVNVWHXUGOFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6S/c1-30-20-12-16-9-10-26(14-17(16)13-21(20)31-2)23(27)15-32-25(29)19-7-4-3-6-18(19)24(28)22-8-5-11-33-22/h3-8,11-13H,9-10,14-15H2,1-2H3.

What are the key properties of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate?

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate has a molecular weight of 465.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate is sourced from PubChem (CID 46608646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).