N,N-diethyl-3-[3-hydroxy-1-oxo-4-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]iminomethyl]isoquinolin-2-yl]benzenesulfonamide

C29H26N6O5S2 — CID 4308545

About N,N-diethyl-3-[3-hydroxy-1-oxo-4-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]iminomethyl]isoquinolin-2-yl]benzenesulfonamide

N,N-diethyl-3-[3-hydroxy-1-oxo-4-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]iminomethyl]isoquinolin-2-yl]benzenesulfonamide (PubChem CID 4308545) has the molecular formula C29H26N6O5S2 and a molecular weight of 602.70 g/mol. Its IUPAC name is N,N-diethyl-3-[3-hydroxy-1-oxo-4-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]iminomethyl]isoquinolin-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-3-[3-hydroxy-1-oxo-4-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]iminomethyl]isoquinolin-2-yl]benzenesulfonamide
• PubChem CID: 4308545
• Molecular Formula: C29H26N6O5S2
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.14
• IUPAC Name: N,N-diethyl-3-[3-hydroxy-1-oxo-4-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]iminomethyl]isoquinolin-2-yl]benzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(/C=N/c3ccccc3-c3n[nH]c(=S)[nH]c3=O)c3ccccc3c2=O)c1
• InChI: InChI=1S/C29H26N6O5S2/c1-3-34(4-2)42(39,40)19-11-9-10-18(16-19)35-27(37)21-13-6-5-12-20(21)23(28(35)38)17-30-24-15-8-7-14-22(24)25-26(36)31-29(41)33-32-25/h5-17,38H,3-4H2,1-2H3,(H2,31,33,36,41)/b30-17+
• InChIKey: DHYGDWFDZJTRMP-OCSSWDANSA-N
• XLogP: 4.29
• TPSA: 153.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[3-hydroxy-1-oxo-4-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]iminomethyl]isoquinolin-2-yl]benzenesulfonamide?

The IUPAC name of N,N-diethyl-3-[3-hydroxy-1-oxo-4-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]iminomethyl]isoquinolin-2-yl]benzenesulfonamide (CID 4308545) is N,N-diethyl-3-[3-hydroxy-1-oxo-4-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]iminomethyl]isoquinolin-2-yl]benzenesulfonamide.

What is the SMILES notation for N,N-diethyl-3-[3-hydroxy-1-oxo-4-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]iminomethyl]isoquinolin-2-yl]benzenesulfonamide?

The canonical SMILES for N,N-diethyl-3-[3-hydroxy-1-oxo-4-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]iminomethyl]isoquinolin-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(/C=N/c3ccccc3-c3n[nH]c(=S)[nH]c3=O)c3ccccc3c2=O)c1.

What is the InChIKey of N,N-diethyl-3-[3-hydroxy-1-oxo-4-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]iminomethyl]isoquinolin-2-yl]benzenesulfonamide?

The InChIKey is DHYGDWFDZJTRMP-OCSSWDANSA-N. The full InChI is InChI=1S/C29H26N6O5S2/c1-3-34(4-2)42(39,40)19-11-9-10-18(16-19)35-27(37)21-13-6-5-12-20(21)23(28(35)38)17-30-24-15-8-7-14-22(24)25-26(36)31-29(41)33-32-25/h5-17,38H,3-4H2,1-2H3,(H2,31,33,36,41)/b30-17+.

What are the key properties of N,N-diethyl-3-[3-hydroxy-1-oxo-4-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]iminomethyl]isoquinolin-2-yl]benzenesulfonamide?

N,N-diethyl-3-[3-hydroxy-1-oxo-4-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]iminomethyl]isoquinolin-2-yl]benzenesulfonamide has a molecular weight of 602.70 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[3-hydroxy-1-oxo-4-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]iminomethyl]isoquinolin-2-yl]benzenesulfonamide is sourced from PubChem (CID 4308545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).