[2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate

C19H15N3O3S — CID 4597016

IUPAC[2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C19H15N3O3S/c23-18(13-25-19(24)17-7-4-12-26-17)20-14-8-10-16(11-9-14)22-21-15-5-2-1-3-6-15/h1-12H,13H2,(H,20,23)/b22-21+
InChIKeyWTHLNRNZEQSNBL-QURGRASLSA-N
MW365.41 g/mol
LogP4.96
Rot. Bonds6

About [2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate (PubChem CID 4597016) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate
PubChem CID4597016
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C19H15N3O3S/c23-18(13-25-19(24)17-7-4-12-26-17)20-14-8-10-16(11-9-14)22-21-15-5-2-1-3-6-15/h1-12H,13H2,(H,20,23)/b22-21+
InChIKeyWTHLNRNZEQSNBL-QURGRASLSA-N
XLogP4.96
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.96
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-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3687826
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418970
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate
CID 7727333
[2-(3-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 8630914
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate
CID 9454763
[2-(naphthalen-1-ylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 733915
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methylpyrazine-2-carboxylate
CID 7760622
[2-oxo-2-(3-sulfamoylanilino)ethyl] thiophene-2-carboxylate
CID 5029047
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 4171404
[2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate
CID 725009
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42985536
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate
CID 42985637

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate (CID 4597016) is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate is O=C(COC(=O)c1cccs1)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate?
The InChIKey is WTHLNRNZEQSNBL-QURGRASLSA-N. The full InChI is InChI=1S/C19H15N3O3S/c23-18(13-25-19(24)17-7-4-12-26-17)20-14-8-10-16(11-9-14)22-21-15-5-2-1-3-6-15/h1-12H,13H2,(H,20,23)/b22-21+.
What are the key properties of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate?
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate has a molecular weight of 365.41 g/mol, XLogP of 4.96, 6 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] thiophene-2-carboxylate is sourced from PubChem (CID 4597016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).