diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate

C21H23N3O6S — CID 135461351

IUPACdiethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(/N=N/C(C(=O)Nc2ccccc2)=C(\C)O)c(C(=O)OCC)c1C
InChIInChI=1S/C21H23N3O6S/c1-5-29-20(27)15-12(3)17(21(28)30-6-2)31-19(15)24-23-16(13(4)25)18(26)22-14-10-8-7-9-11-14/h7-11,25H,5-6H2,1-4H3,(H,22,26)/b16-13+,24-23+
InChIKeyCPPMGTUTWUVOJA-ZIHNWASFSA-N
MW445.50 g/mol
LogP4.92
Rot. Bonds8

About diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 135461351) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID135461351
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Namediethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(/N=N/C(C(=O)Nc2ccccc2)=C(\C)O)c(C(=O)OCC)c1C
InChIInChI=1S/C21H23N3O6S/c1-5-29-20(27)15-12(3)17(21(28)30-6-2)31-19(15)24-23-16(13(4)25)18(26)22-14-10-8-7-9-11-14/h7-11,25H,5-6H2,1-4H3,(H,22,26)/b16-13+,24-23+
InChIKeyCPPMGTUTWUVOJA-ZIHNWASFSA-N
XLogP4.92
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 135676371
diethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 135475581
3-hydroxy-2-[(4-hydroxyphenyl)diazenyl]-N-phenylbut-2-enamide
CID 157218994
diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 137269367
ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135499021
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
CID 136864612
2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid
CID 164773420
ethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 126063687
ethyl 5-acetyl-4-methyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate
CID 19165568
ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 1496173
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate (CID 135461351) is diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(/N=N/C(C(=O)Nc2ccccc2)=C(\C)O)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is CPPMGTUTWUVOJA-ZIHNWASFSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-5-29-20(27)15-12(3)17(21(28)30-6-2)31-19(15)24-23-16(13(4)25)18(26)22-14-10-8-7-9-11-14/h7-11,25H,5-6H2,1-4H3,(H,22,26)/b16-13+,24-23+.
What are the key properties of diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 445.50 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 135461351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).