diethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate

C22H21N3O6S — CID 13008004

IUPACdiethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(/N=N/c2ccc(N3C(=O)C=CC3=O)c(C)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H21N3O6S/c1-5-30-21(28)18-13(4)19(22(29)31-6-2)32-20(18)24-23-14-7-8-15(12(3)11-14)25-16(26)9-10-17(25)27/h7-11H,5-6H2,1-4H3/b24-23+
InChIKeyJJOQOUDBZRFUPF-WCWDXBQESA-N
MW455.49 g/mol
LogP4.56
Rot. Bonds7

About diethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 13008004) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is diethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID13008004
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Namediethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(/N=N/c2ccc(N3C(=O)C=CC3=O)c(C)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H21N3O6S/c1-5-30-21(28)18-13(4)19(22(29)31-6-2)32-20(18)24-23-14-7-8-15(12(3)11-14)25-16(26)9-10-17(25)27/h7-11H,5-6H2,1-4H3/b24-23+
InChIKeyJJOQOUDBZRFUPF-WCWDXBQESA-N
XLogP4.56
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-chloro-4-(2,5-dioxopyrrol-1-yl)phenyl]diazenyl]-4,5-dimethylthiophene-3-carboxylate
CID 101129743
diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 137269367
diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 135461351
diethyl 5-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 135592301
diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 4664556
diethyl 5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 2857220
ethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate
CID 954109
ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 5235496
ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135544703
diethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 135475581
diethyl 5-chloro-3-methylthiophene-2,4-dicarboxylate
CID 155671928
(1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate
CID 135468933

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate (CID 13008004) is diethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(/N=N/c2ccc(N3C(=O)C=CC3=O)c(C)c2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is JJOQOUDBZRFUPF-WCWDXBQESA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-5-30-21(28)18-13(4)19(22(29)31-6-2)32-20(18)24-23-14-7-8-15(12(3)11-14)25-16(26)9-10-17(25)27/h7-11H,5-6H2,1-4H3/b24-23+.
What are the key properties of diethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 455.49 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 13008004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).