[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate

C25H24N2O6S — CID 2448127

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate (PubChem CID 2448127) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

• Compound Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
• PubChem CID: 2448127
• Molecular Formula: C25H24N2O6S
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.14
• IUPAC Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
• SMILES: COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1OC
• InChI: InChI=1S/C25H24N2O6S/c1-31-20-12-18(19(13-21(20)32-2)26-24(29)22-8-5-11-34-22)25(30)33-15-23(28)27-10-9-16-6-3-4-7-17(16)14-27/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,26,29)
• InChIKey: OHXONDWGNREHPZ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?

The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate (CID 2448127) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate.

What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?

The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate is COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1OC.

What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?

The InChIKey is OHXONDWGNREHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-31-20-12-18(19(13-21(20)32-2)26-24(29)22-8-5-11-34-22)25(30)33-15-23(28)27-10-9-16-6-3-4-7-17(16)14-27/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,26,29).

What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate has a molecular weight of 480.54 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 2448127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).