ethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate

C41H63N7O3S2 — CID 136997044

IUPACethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(NC(=O)C(C)CC)c(N=Nc2sc(/N=N/c3ccc(CC(C)C)cc3)cc2C(=O)OCC)s1
InChIInChI=1S/C41H63N7O3S2/c1-10-16-18-30(13-4)26-48(27-31(14-5)19-17-11-2)41-43-36(42-37(49)29(9)12-3)39(53-41)47-46-38-34(40(50)51-15-6)25-35(52-38)45-44-33-22-20-32(21-23-33)24-28(7)8/h20-23,25,28-31H,10-19,24,26-27H2,1-9H3,(H,42,49)/b45-44+,47-46?
InChIKeyYEBGEDZEUGUQHS-MDTKHEPZSA-N
MW766.14 g/mol
LogP13.63
Rot. Bonds24

About ethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate

ethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate (PubChem CID 136997044) has the molecular formula C41H63N7O3S2 and a molecular weight of 766.14 g/mol. Its IUPAC name is ethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate
PubChem CID136997044
Molecular FormulaC41H63N7O3S2
Molecular Weight766.14 g/mol
Exact Mass765.44
IUPAC Nameethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(NC(=O)C(C)CC)c(N=Nc2sc(/N=N/c3ccc(CC(C)C)cc3)cc2C(=O)OCC)s1
InChIInChI=1S/C41H63N7O3S2/c1-10-16-18-30(13-4)26-48(27-31(14-5)19-17-11-2)41-43-36(42-37(49)29(9)12-3)39(53-41)47-46-38-34(40(50)51-15-6)25-35(52-38)45-44-33-22-20-32(21-23-33)24-28(7)8/h20-23,25,28-31H,10-19,24,26-27H2,1-9H3,(H,42,49)/b45-44+,47-46?
InChIKeyYEBGEDZEUGUQHS-MDTKHEPZSA-N
XLogP13.63
TPSA120.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.14
LogP ≤ 513.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate with MolForge

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Related Compounds

2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate
CID 144635586
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
ethyl 5-ethyl-2-(2-methylbutanoylamino)thiophene-3-carboxylate
CID 43409835
ethyl 6-hydroxy-2,4-dimethyl-3-[[4-(2-methylpropyl)phenyl]diazenyl]benzoate
CID 136854630
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 92756718
ethyl 2-(2-methylpropanoylamino)-5-propylthiophene-3-carboxylate
CID 46095194
4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine
CID 177105842
2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile
CID 118218095
2-ethylhexyl 3-(4-methoxyphenyl)-2-methylpropanoate
CID 163607999
2-[4-[[2-[4-(dimethylamino)phenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylbutanoate
CID 153298978
2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde
CID 90207933

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate (CID 136997044) is ethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate is CCCCC(CC)CN(CC(CC)CCCC)c1nc(NC(=O)C(C)CC)c(N=Nc2sc(/N=N/c3ccc(CC(C)C)cc3)cc2C(=O)OCC)s1.
What is the InChIKey of ethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate?
The InChIKey is YEBGEDZEUGUQHS-MDTKHEPZSA-N. The full InChI is InChI=1S/C41H63N7O3S2/c1-10-16-18-30(13-4)26-48(27-31(14-5)19-17-11-2)41-43-36(42-37(49)29(9)12-3)39(53-41)47-46-38-34(40(50)51-15-6)25-35(52-38)45-44-33-22-20-32(21-23-33)24-28(7)8/h20-23,25,28-31H,10-19,24,26-27H2,1-9H3,(H,42,49)/b45-44+,47-46?.
What are the key properties of ethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate?
ethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate has a molecular weight of 766.14 g/mol, XLogP of 13.63, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate is sourced from PubChem (CID 136997044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).