butyl 5-[[1,2-dimethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate

C39H48F6N12O8S4 — CID 159795872

About butyl 5-[[1,2-dimethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate

butyl 5-[[1,2-dimethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 159795872) has the molecular formula C39H48F6N12O8S4 and a molecular weight of 1055.14 g/mol. Its IUPAC name is butyl 5-[[1,2-dimethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

• Compound Name: butyl 5-[[1,2-dimethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• PubChem CID: 159795872
• Molecular Formula: C39H48F6N12O8S4
• Molecular Weight: 1055.14 g/mol
• Exact Mass: 1054.25
• IUPAC Name: butyl 5-[[1,2-dimethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• SMILES: CCCCOC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)C(F)(F)F)N(C)C(C)CC3)s1.CCCCOC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)CC(F)(F)F)N(C)C(C)CC3)s1
• InChI: InChI=1S/C20H25F3N6O4S2.C19H23F3N6O4S2/c1-4-5-8-33-18(30)17-25-27-19(34-17)26-24-14-9-13-7-6-12(2)29(3)16(13)10-15(14)28-35(31,32)11-20(21,22)23;1-4-5-8-32-17(29)16-24-26-18(33-16)25-23-13-9-12-7-6-11(2)28(3)15(12)10-14(13)27-34(30,31)19(20,21)22/h9-10,12,28H,4-8,11H2,1-3H3;9-11,27H,4-8H2,1-3H3/b26-24+;25-23+
• InChIKey: NJDZPXCPOWRPKX-NSPBFUASSA-N
• XLogP: 9.93
• TPSA: 252.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.14
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 5-[[1,2-dimethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The IUPAC name of butyl 5-[[1,2-dimethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 159795872) is butyl 5-[[1,2-dimethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

What is the SMILES notation for butyl 5-[[1,2-dimethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The canonical SMILES for butyl 5-[[1,2-dimethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is CCCCOC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)C(F)(F)F)N(C)C(C)CC3)s1.CCCCOC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)CC(F)(F)F)N(C)C(C)CC3)s1.

What is the InChIKey of butyl 5-[[1,2-dimethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The InChIKey is NJDZPXCPOWRPKX-NSPBFUASSA-N. The full InChI is InChI=1S/C20H25F3N6O4S2.C19H23F3N6O4S2/c1-4-5-8-33-18(30)17-25-27-19(34-17)26-24-14-9-13-7-6-12(2)29(3)16(13)10-15(14)28-35(31,32)11-20(21,22)23;1-4-5-8-32-17(29)16-24-26-18(33-16)25-23-13-9-12-7-6-11(2)28(3)15(12)10-14(13)27-34(30,31)19(20,21)22/h9-10,12,28H,4-8,11H2,1-3H3;9-11,27H,4-8H2,1-3H3/b26-24+;25-23+.

What are the key properties of butyl 5-[[1,2-dimethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

butyl 5-[[1,2-dimethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 1055.14 g/mol, XLogP of 9.93, 17 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 5-[[1,2-dimethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 159795872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).