diethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate

C25H24N4O6S — CID 135676371

IUPACdiethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(/N=N/C(C(=O)Nc2cccnc2)=C(/O)c2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H24N4O6S/c1-4-34-24(32)18-15(3)21(25(33)35-5-2)36-23(18)29-28-19(20(30)16-10-7-6-8-11-16)22(31)27-17-12-9-13-26-14-17/h6-14,30H,4-5H2,1-3H3,(H,27,31)/b20-19+,29-28+
InChIKeyBLEZTHNHPXIQQH-HFMLVVDVSA-N
MW508.56 g/mol
LogP5.45
Rot. Bonds9

About diethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 135676371) has the molecular formula C25H24N4O6S and a molecular weight of 508.56 g/mol. Its IUPAC name is diethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID135676371
Molecular FormulaC25H24N4O6S
Molecular Weight508.56 g/mol
Exact Mass508.14
IUPAC Namediethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(/N=N/C(C(=O)Nc2cccnc2)=C(/O)c2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H24N4O6S/c1-4-34-24(32)18-15(3)21(25(33)35-5-2)36-23(18)29-28-19(20(30)16-10-7-6-8-11-16)22(31)27-17-12-9-13-26-14-17/h6-14,30H,4-5H2,1-3H3,(H,27,31)/b20-19+,29-28+
InChIKeyBLEZTHNHPXIQQH-HFMLVVDVSA-N
XLogP5.45
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze diethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 135461351
diethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 135475581
ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate
CID 2448719
(Z)-2-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide
CID 135558018
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 137269367
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428
(E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide
CID 135517198
ethyl benzoate;pyridine-3-carboxamide
CID 175250777
methyl 2-amino-4-methyl-5-(pyridin-3-ylcarbamoyl)thiophene-3-carboxylate
CID 167489018
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413764

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 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) is diethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(/N=N/C(C(=O)Nc2cccnc2)=C(/O)c2ccccc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is BLEZTHNHPXIQQH-HFMLVVDVSA-N. The full InChI is InChI=1S/C25H24N4O6S/c1-4-34-24(32)18-15(3)21(25(33)35-5-2)36-23(18)29-28-19(20(30)16-10-7-6-8-11-16)22(31)27-17-12-9-13-26-14-17/h6-14,30H,4-5H2,1-3H3,(H,27,31)/b20-19+,29-28+.
What are the key properties of diethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 508.56 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 135676371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).