4-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one

C25H23N3O4S — CID 18775370

About 4-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one

4-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one (PubChem CID 18775370) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one
• PubChem CID: 18775370
• Molecular Formula: C25H23N3O4S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.14
• IUPAC Name: 4-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one
• SMILES: COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)Cc1n[nH]c(=O)c3ccccc13)CC2
• InChI: InChI=1S/C25H23N3O4S/c1-31-20-12-15-9-10-28(24(22-8-5-11-33-22)18(15)13-21(20)32-2)23(29)14-19-16-6-3-4-7-17(16)25(30)27-26-19/h3-8,11-13,24H,9-10,14H2,1-2H3,(H,27,30)
• InChIKey: HCQAKGNHZPXXOZ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one (CID 18775370) is 4-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one.

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

The canonical SMILES for 4-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)Cc1n[nH]c(=O)c3ccccc13)CC2.

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

The InChIKey is HCQAKGNHZPXXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-31-20-12-15-9-10-28(24(22-8-5-11-33-22)18(15)13-21(20)32-2)23(29)14-19-16-6-3-4-7-17(16)25(30)27-26-19/h3-8,11-13,24H,9-10,14H2,1-2H3,(H,27,30).

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

4-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one has a molecular weight of 461.54 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 18775370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).