tert-butyl 1-(4-fluorophenyl)-4a-(2-iodosulfanyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate

C25H24FIN4O3S2 — CID 135159883

About tert-butyl 1-(4-fluorophenyl)-4a-(2-iodosulfanyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate

tert-butyl 1-(4-fluorophenyl)-4a-(2-iodosulfanyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate (PubChem CID 135159883) has the molecular formula C25H24FIN4O3S2 and a molecular weight of 638.53 g/mol. Its IUPAC name is tert-butyl 1-(4-fluorophenyl)-4a-(2-iodosulfanyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-(4-fluorophenyl)-4a-(2-iodosulfanyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
• PubChem CID: 135159883
• Molecular Formula: C25H24FIN4O3S2
• Molecular Weight: 638.53 g/mol
• Exact Mass: 638.03
• IUPAC Name: tert-butyl 1-(4-fluorophenyl)-4a-(2-iodosulfanyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2csc(SI)n2)C1
• InChI: InChI=1S/C25H24FIN4O3S2/c1-24(2,3)34-23(33)30-9-8-16-10-20-15(12-28-31(20)18-6-4-17(26)5-7-18)11-25(16,14-30)21(32)19-13-35-22(29-19)36-27/h4-7,10,12-13H,8-9,11,14H2,1-3H3
• InChIKey: FBZQBQBTQZHWHX-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 77.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.53
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-fluorophenyl)-4a-(2-iodosulfanyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?

The IUPAC name of tert-butyl 1-(4-fluorophenyl)-4a-(2-iodosulfanyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate (CID 135159883) is tert-butyl 1-(4-fluorophenyl)-4a-(2-iodosulfanyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate.

What is the SMILES notation for tert-butyl 1-(4-fluorophenyl)-4a-(2-iodosulfanyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?

The canonical SMILES for tert-butyl 1-(4-fluorophenyl)-4a-(2-iodosulfanyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate is CC(C)(C)OC(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2csc(SI)n2)C1.

What is the InChIKey of tert-butyl 1-(4-fluorophenyl)-4a-(2-iodosulfanyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?

The InChIKey is FBZQBQBTQZHWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FIN4O3S2/c1-24(2,3)34-23(33)30-9-8-16-10-20-15(12-28-31(20)18-6-4-17(26)5-7-18)11-25(16,14-30)21(32)19-13-35-22(29-19)36-27/h4-7,10,12-13H,8-9,11,14H2,1-3H3.

What are the key properties of tert-butyl 1-(4-fluorophenyl)-4a-(2-iodosulfanyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?

tert-butyl 1-(4-fluorophenyl)-4a-(2-iodosulfanyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate has a molecular weight of 638.53 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-(4-fluorophenyl)-4a-(2-iodosulfanyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate is sourced from PubChem (CID 135159883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).