[2-[[4-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]ethylsulfamoyl]phenyl]methyl]phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate

C37H38N10O6S3 — CID 123420538

About [2-[[4-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]ethylsulfamoyl]phenyl]methyl]phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate

[2-[[4-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]ethylsulfamoyl]phenyl]methyl]phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate (PubChem CID 123420538) has the molecular formula C37H38N10O6S3 and a molecular weight of 814.98 g/mol. Its IUPAC name is [2-[[4-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]ethylsulfamoyl]phenyl]methyl]phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]ethylsulfamoyl]phenyl]methyl]phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
• PubChem CID: 123420538
• Molecular Formula: C37H38N10O6S3
• Molecular Weight: 814.98 g/mol
• Exact Mass: 814.21
• IUPAC Name: [2-[[4-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]ethylsulfamoyl]phenyl]methyl]phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
• SMILES: Cc1nnc2sc(C(=O)NCCNS(=O)(=O)c3ccc(Cc4ccccc4OC(=O)N4CC(NC(=O)c5sc6nnc(C)c(C)c6c5N)C4)cc3)c(N)c2c1C
• InChI: InChI=1S/C37H38N10O6S3/c1-18-20(3)43-45-35-27(18)29(38)31(54-35)33(48)40-13-14-41-56(51,52)25-11-9-22(10-12-25)15-23-7-5-6-8-26(23)53-37(50)47-16-24(17-47)42-34(49)32-30(39)28-19(2)21(4)44-46-36(28)55-32/h5-12,24,41H,13-17,38-39H2,1-4H3,(H,40,48)(H,42,49)
• InChIKey: HFTHTWWTASWBCX-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 237.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.98
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]ethylsulfamoyl]phenyl]methyl]phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?

The IUPAC name of [2-[[4-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]ethylsulfamoyl]phenyl]methyl]phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate (CID 123420538) is [2-[[4-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]ethylsulfamoyl]phenyl]methyl]phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate.

What is the SMILES notation for [2-[[4-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]ethylsulfamoyl]phenyl]methyl]phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?

The canonical SMILES for [2-[[4-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]ethylsulfamoyl]phenyl]methyl]phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate is Cc1nnc2sc(C(=O)NCCNS(=O)(=O)c3ccc(Cc4ccccc4OC(=O)N4CC(NC(=O)c5sc6nnc(C)c(C)c6c5N)C4)cc3)c(N)c2c1C.

What is the InChIKey of [2-[[4-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]ethylsulfamoyl]phenyl]methyl]phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?

The InChIKey is HFTHTWWTASWBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N10O6S3/c1-18-20(3)43-45-35-27(18)29(38)31(54-35)33(48)40-13-14-41-56(51,52)25-11-9-22(10-12-25)15-23-7-5-6-8-26(23)53-37(50)47-16-24(17-47)42-34(49)32-30(39)28-19(2)21(4)44-46-36(28)55-32/h5-12,24,41H,13-17,38-39H2,1-4H3,(H,40,48)(H,42,49).

What are the key properties of [2-[[4-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]ethylsulfamoyl]phenyl]methyl]phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?

[2-[[4-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]ethylsulfamoyl]phenyl]methyl]phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate has a molecular weight of 814.98 g/mol, XLogP of 4.01, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]ethylsulfamoyl]phenyl]methyl]phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 123420538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).