2-methylpropyl 5-[[1-ethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate

C20H25F3N6O4S2 — CID 59126503

About 2-methylpropyl 5-[[1-ethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate

2-methylpropyl 5-[[1-ethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126503) has the molecular formula C20H25F3N6O4S2 and a molecular weight of 534.59 g/mol. Its IUPAC name is 2-methylpropyl 5-[[1-ethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 5-[[1-ethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• PubChem CID: 59126503
• Molecular Formula: C20H25F3N6O4S2
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.13
• IUPAC Name: 2-methylpropyl 5-[[1-ethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• SMILES: CCN1CCCc2cc(/N=N/c3nnc(C(=O)OCC(C)C)s3)c(NS(=O)(=O)CC(F)(F)F)cc21
• InChI: InChI=1S/C20H25F3N6O4S2/c1-4-29-7-5-6-13-8-14(15(9-16(13)29)28-35(31,32)11-20(21,22)23)24-26-19-27-25-17(34-19)18(30)33-10-12(2)3/h8-9,12,28H,4-7,10-11H2,1-3H3/b26-24+
• InChIKey: MAVMNWGJIMKKOS-SHHOIMCASA-N
• XLogP: 4.84
• TPSA: 126.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 5-[[1-ethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126503) is 2-methylpropyl 5-[[1-ethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

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

The canonical SMILES for 2-methylpropyl 5-[[1-ethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is CCN1CCCc2cc(/N=N/c3nnc(C(=O)OCC(C)C)s3)c(NS(=O)(=O)CC(F)(F)F)cc21.

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

The InChIKey is MAVMNWGJIMKKOS-SHHOIMCASA-N. The full InChI is InChI=1S/C20H25F3N6O4S2/c1-4-29-7-5-6-13-8-14(15(9-16(13)29)28-35(31,32)11-20(21,22)23)24-26-19-27-25-17(34-19)18(30)33-10-12(2)3/h8-9,12,28H,4-7,10-11H2,1-3H3/b26-24+.

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

2-methylpropyl 5-[[1-ethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 534.59 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 5-[[1-ethyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).