7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid

C25H31N3O6S2 — CID 138558286

About 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid

7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid (PubChem CID 138558286) has the molecular formula C25H31N3O6S2 and a molecular weight of 533.67 g/mol. Its IUPAC name is 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid.

Molecular Properties

• Compound Name: 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid
• PubChem CID: 138558286
• Molecular Formula: C25H31N3O6S2
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.17
• IUPAC Name: 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid
• SMILES: CN1CC(=O)c2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc2C1.O=S(=O)(O)O
• InChI: InChI=1S/C25H29N3O2S.H2O4S/c1-26-17-19-16-20(6-7-21(19)24(29)18-26)30-14-3-9-27-10-12-28(13-11-27)23-4-2-5-25-22(23)8-15-31-25;1-5(2,3)4/h2,4-8,15-16H,3,9-14,17-18H2,1H3;(H2,1,2,3,4)
• InChIKey: WTPIPRIFSNJMCU-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid?

The IUPAC name of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid (CID 138558286) is 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid.

What is the SMILES notation for 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid?

The canonical SMILES for 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid is CN1CC(=O)c2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc2C1.O=S(=O)(O)O.

What is the InChIKey of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid?

The InChIKey is WTPIPRIFSNJMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S.H2O4S/c1-26-17-19-16-20(6-7-21(19)24(29)18-26)30-14-3-9-27-10-12-28(13-11-27)23-4-2-5-25-22(23)8-15-31-25;1-5(2,3)4/h2,4-8,15-16H,3,9-14,17-18H2,1H3;(H2,1,2,3,4).

What are the key properties of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid?

7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid has a molecular weight of 533.67 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid is sourced from PubChem (CID 138558286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).