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

C123H156F18N36O24S12 — CID 161348993

IUPACbutan-2-yl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butan-2-yl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCC(C)OC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)C(F)(F)F)N(CC)C(C)CC3)s1.CCC(C)OC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)CC(F)(F)F)N(CC)C(C)CC3)s1.CCN1c2cc(NS(=O)(=O)C(F)(F)F)c(/N=N/c3nnc(C(=O)OC(C)(C)C)s3)cc2CCC1C.CCN1c2cc(NS(=O)(=O)C(F)(F)F)c(/N=N/c3nnc(C(=O)OCC(C)C)s3)cc2CCC1C.CCN1c2cc(NS(=O)(=O)CC(F)(F)F)c(/N=N/c3nnc(C(=O)OC(C)(C)C)s3)cc2CCC1C.CCN1c2cc(NS(=O)(=O)CC(F)(F)F)c(/N=N/c3nnc(C(=O)OCC(C)C)s3)cc2CCC1C
InChIInChI=1S/3C21H27F3N6O4S2.3C20H25F3N6O4S2/c1-6-30-12(2)7-8-13-9-14(15(10-16(13)30)29-36(32,33)11-21(22,23)24)25-27-19-28-26-17(35-19)18(31)34-20(3,4)5;1-5-30-13(4)6-7-14-8-15(16(9-17(14)30)29-36(32,33)11-21(22,23)24)25-27-20-28-26-18(35-20)19(31)34-10-12(2)3;1-5-13(4)34-19(31)18-26-28-20(35-18)27-25-15-9-14-8-7-12(3)30(6-2)17(14)10-16(15)29-36(32,33)11-21(22,23)24;1-6-29-11(2)7-8-12-9-13(14(10-15(12)29)28-35(31,32)20(21,22)23)24-26-18-27-25-16(34-18)17(30)33-19(3,4)5;1-5-29-12(4)6-7-13-8-14(15(9-16(13)29)28-35(31,32)20(21,22)23)24-26-19-27-25-17(34-19)18(30)33-10-11(2)3;1-5-12(4)33-18(30)17-25-27-19(34-17)26-24-14-9-13-8-7-11(3)29(6-2)16(13)10-15(14)28-35(31,32)20(21,22)23/h9-10,12,29H,6-8,11H2,1-5H3;8-9,12-13,29H,5-7,10-11H2,1-4H3;9-10,12-13,29H,5-8,11H2,1-4H3;9-11,28H,6-8H2,1-5H3;8-9,11-12,28H,5-7,10H2,1-4H3;9-12,28H,5-8H2,1-4H3/b3*27-25+;3*26-24+
InChIKeyVNRLWGOJIBOYRC-QHOIJUSPSA-N
MW3249.60 g/mol
LogP31.83
Rot. Bonds47

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

butan-2-yl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butan-2-yl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 161348993) has the molecular formula C123H156F18N36O24S12 and a molecular weight of 3249.60 g/mol. Its IUPAC name is butan-2-yl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butan-2-yl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butan-2-yl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID161348993
Molecular FormulaC123H156F18N36O24S12
Molecular Weight3249.60 g/mol
Exact Mass3246.85
IUPAC Namebutan-2-yl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butan-2-yl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCC(C)OC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)C(F)(F)F)N(CC)C(C)CC3)s1.CCC(C)OC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)CC(F)(F)F)N(CC)C(C)CC3)s1.CCN1c2cc(NS(=O)(=O)C(F)(F)F)c(/N=N/c3nnc(C(=O)OC(C)(C)C)s3)cc2CCC1C.CCN1c2cc(NS(=O)(=O)C(F)(F)F)c(/N=N/c3nnc(C(=O)OCC(C)C)s3)cc2CCC1C.CCN1c2cc(NS(=O)(=O)CC(F)(F)F)c(/N=N/c3nnc(C(=O)OC(C)(C)C)s3)cc2CCC1C.CCN1c2cc(NS(=O)(=O)CC(F)(F)F)c(/N=N/c3nnc(C(=O)OCC(C)C)s3)cc2CCC1C
InChIInChI=1S/3C21H27F3N6O4S2.3C20H25F3N6O4S2/c1-6-30-12(2)7-8-13-9-14(15(10-16(13)30)29-36(32,33)11-21(22,23)24)25-27-19-28-26-17(35-19)18(31)34-20(3,4)5;1-5-30-13(4)6-7-14-8-15(16(9-17(14)30)29-36(32,33)11-21(22,23)24)25-27-20-28-26-18(35-20)19(31)34-10-12(2)3;1-5-13(4)34-19(31)18-26-28-20(35-18)27-25-15-9-14-8-7-12(3)30(6-2)17(14)10-16(15)29-36(32,33)11-21(22,23)24;1-6-29-11(2)7-8-12-9-13(14(10-15(12)29)28-35(31,32)20(21,22)23)24-26-18-27-25-16(34-18)17(30)33-19(3,4)5;1-5-29-12(4)6-7-13-8-14(15(9-16(13)29)28-35(31,32)20(21,22)23)24-26-19-27-25-17(34-19)18(30)33-10-11(2)3;1-5-12(4)33-18(30)17-25-27-19(34-17)26-24-14-9-13-8-7-11(3)29(6-2)16(13)10-15(14)28-35(31,32)20(21,22)23/h9-10,12,29H,6-8,11H2,1-5H3;8-9,12-13,29H,5-7,10-11H2,1-4H3;9-10,12-13,29H,5-8,11H2,1-4H3;9-11,28H,6-8H2,1-5H3;8-9,11-12,28H,5-7,10H2,1-4H3;9-12,28H,5-8H2,1-4H3/b3*27-25+;3*26-24+
InChIKeyVNRLWGOJIBOYRC-QHOIJUSPSA-N
XLogP31.83
TPSA757.26 Ų
H-Bond Donors6
H-Bond Acceptors60
Rotatable Bonds47
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003249.60
LogP ≤ 531.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze butan-2-yl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butan-2-yl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butan-2-yl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of butan-2-yl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butan-2-yl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 161348993) is butan-2-yl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butan-2-yl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for butan-2-yl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butan-2-yl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for butan-2-yl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butan-2-yl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is CCC(C)OC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)C(F)(F)F)N(CC)C(C)CC3)s1.CCC(C)OC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)CC(F)(F)F)N(CC)C(C)CC3)s1.CCN1c2cc(NS(=O)(=O)C(F)(F)F)c(/N=N/c3nnc(C(=O)OC(C)(C)C)s3)cc2CCC1C.CCN1c2cc(NS(=O)(=O)C(F)(F)F)c(/N=N/c3nnc(C(=O)OCC(C)C)s3)cc2CCC1C.CCN1c2cc(NS(=O)(=O)CC(F)(F)F)c(/N=N/c3nnc(C(=O)OC(C)(C)C)s3)cc2CCC1C.CCN1c2cc(NS(=O)(=O)CC(F)(F)F)c(/N=N/c3nnc(C(=O)OCC(C)C)s3)cc2CCC1C.
What is the InChIKey of butan-2-yl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butan-2-yl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is VNRLWGOJIBOYRC-QHOIJUSPSA-N. The full InChI is InChI=1S/3C21H27F3N6O4S2.3C20H25F3N6O4S2/c1-6-30-12(2)7-8-13-9-14(15(10-16(13)30)29-36(32,33)11-21(22,23)24)25-27-19-28-26-17(35-19)18(31)34-20(3,4)5;1-5-30-13(4)6-7-14-8-15(16(9-17(14)30)29-36(32,33)11-21(22,23)24)25-27-20-28-26-18(35-20)19(31)34-10-12(2)3;1-5-13(4)34-19(31)18-26-28-20(35-18)27-25-15-9-14-8-7-12(3)30(6-2)17(14)10-16(15)29-36(32,33)11-21(22,23)24;1-6-29-11(2)7-8-12-9-13(14(10-15(12)29)28-35(31,32)20(21,22)23)24-26-18-27-25-16(34-18)17(30)33-19(3,4)5;1-5-29-12(4)6-7-13-8-14(15(9-16(13)29)28-35(31,32)20(21,22)23)24-26-19-27-25-17(34-19)18(30)33-10-11(2)3;1-5-12(4)33-18(30)17-25-27-19(34-17)26-24-14-9-13-8-7-11(3)29(6-2)16(13)10-15(14)28-35(31,32)20(21,22)23/h9-10,12,29H,6-8,11H2,1-5H3;8-9,12-13,29H,5-7,10-11H2,1-4H3;9-10,12-13,29H,5-8,11H2,1-4H3;9-11,28H,6-8H2,1-5H3;8-9,11-12,28H,5-7,10H2,1-4H3;9-12,28H,5-8H2,1-4H3/b3*27-25+;3*26-24+.
What are the key properties of butan-2-yl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butan-2-yl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
butan-2-yl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butan-2-yl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 3249.60 g/mol, XLogP of 31.83, 47 rotatable bonds, 6 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;butan-2-yl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;tert-butyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate;2-methylpropyl 5-[[1-ethyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 161348993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).