ethyl 4-(thiophen-2-yldiazenyl)benzoate

C13H12N2O2S — CID 102298943

IUPACethyl 4-(thiophen-2-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2cccs2)cc1
InChIInChI=1S/C13H12N2O2S/c1-2-17-13(16)10-5-7-11(8-6-10)14-15-12-4-3-9-18-12/h3-9H,2H2,1H3/b15-14+
InChIKeyFFUQIBHIEGGMEH-CCEZHUSRSA-N
MW260.32 g/mol
LogP4.34
Rot. Bonds4

About ethyl 4-(thiophen-2-yldiazenyl)benzoate

ethyl 4-(thiophen-2-yldiazenyl)benzoate (PubChem CID 102298943) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is ethyl 4-(thiophen-2-yldiazenyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(thiophen-2-yldiazenyl)benzoate
PubChem CID102298943
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Nameethyl 4-(thiophen-2-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2cccs2)cc1
InChIInChI=1S/C13H12N2O2S/c1-2-17-13(16)10-5-7-11(8-6-10)14-15-12-4-3-9-18-12/h3-9H,2H2,1H3/b15-14+
InChIKeyFFUQIBHIEGGMEH-CCEZHUSRSA-N
XLogP4.34
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-(thiophen-2-yldiazenyl)benzoate 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

ethyl 4-(1-thiophen-2-ylethyldiazenyl)benzoate
CID 90850809
ethyl 4-(1-thiophen-2-ylprop-1-enyl)benzoate
CID 90711977
ethyl 4-[(4-formamidophenyl)diazenyl]benzoate
CID 577472
ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 145141087
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
ethyl 4-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]benzoate
CID 8003499
ethyl 4-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 2989771
ethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate
CID 4078979
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]benzoate
CID 58003647
ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 139203232
ethyl 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzoate
CID 71344599

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(thiophen-2-yldiazenyl)benzoate?
The IUPAC name of ethyl 4-(thiophen-2-yldiazenyl)benzoate (CID 102298943) is ethyl 4-(thiophen-2-yldiazenyl)benzoate.
What is the SMILES notation for ethyl 4-(thiophen-2-yldiazenyl)benzoate?
The canonical SMILES for ethyl 4-(thiophen-2-yldiazenyl)benzoate is CCOC(=O)c1ccc(/N=N/c2cccs2)cc1.
What is the InChIKey of ethyl 4-(thiophen-2-yldiazenyl)benzoate?
The InChIKey is FFUQIBHIEGGMEH-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-2-17-13(16)10-5-7-11(8-6-10)14-15-12-4-3-9-18-12/h3-9H,2H2,1H3/b15-14+.
What are the key properties of ethyl 4-(thiophen-2-yldiazenyl)benzoate?
ethyl 4-(thiophen-2-yldiazenyl)benzoate has a molecular weight of 260.32 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(thiophen-2-yldiazenyl)benzoate is sourced from PubChem (CID 102298943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).