[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate

C23H23N3O3S — CID 7418970

IUPAC[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)sc1C
InChIInChI=1S/C23H23N3O3S/c1-3-7-17-14-21(30-16(17)2)23(28)29-15-22(27)24-18-10-12-20(13-11-18)26-25-19-8-5-4-6-9-19/h4-6,8-14H,3,7,15H2,1-2H3,(H,24,27)/b26-25+
InChIKeyMGWZCFCEFHNYDL-OCEACIFDSA-N
MW421.52 g/mol
LogP6.22
Rot. Bonds8

About [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate (PubChem CID 7418970) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
PubChem CID7418970
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)sc1C
InChIInChI=1S/C23H23N3O3S/c1-3-7-17-14-21(30-16(17)2)23(28)29-15-22(27)24-18-10-12-20(13-11-18)26-25-19-8-5-4-6-9-19/h4-6,8-14H,3,7,15H2,1-2H3,(H,24,27)/b26-25+
InChIKeyMGWZCFCEFHNYDL-OCEACIFDSA-N
XLogP6.22
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683646
[2-(4-methoxyanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683649
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418679
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7262631
(2-anilino-2-oxoethyl) 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651356
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418951
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 16516847
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847451
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate
CID 4597016
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 16516830
[2-(benzylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418710
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418690

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate (CID 7418970) is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate is CCCc1cc(C(=O)OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)sc1C.
What is the InChIKey of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The InChIKey is MGWZCFCEFHNYDL-OCEACIFDSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-3-7-17-14-21(30-16(17)2)23(28)29-15-22(27)24-18-10-12-20(13-11-18)26-25-19-8-5-4-6-9-19/h4-6,8-14H,3,7,15H2,1-2H3,(H,24,27)/b26-25+.
What are the key properties of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate?
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate is sourced from PubChem (CID 7418970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).