ethyl 3-(anilinodiazenyl)-1-benzothiophene-2-carboxylate

C17H15N3O2S — CID 118706240

IUPACethyl 3-(anilinodiazenyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1/N=N/Nc1ccccc1
InChIInChI=1S/C17H15N3O2S/c1-2-22-17(21)16-15(13-10-6-7-11-14(13)23-16)19-20-18-12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,18,19)
InChIKeyZKBBDVQLIALBQC-UHFFFAOYSA-N
MW325.39 g/mol
LogP5.19
Rot. Bonds5

About ethyl 3-(anilinodiazenyl)-1-benzothiophene-2-carboxylate

ethyl 3-(anilinodiazenyl)-1-benzothiophene-2-carboxylate (PubChem CID 118706240) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 3-(anilinodiazenyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(anilinodiazenyl)-1-benzothiophene-2-carboxylate
PubChem CID118706240
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Nameethyl 3-(anilinodiazenyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1/N=N/Nc1ccccc1
InChIInChI=1S/C17H15N3O2S/c1-2-22-17(21)16-15(13-10-6-7-11-14(13)23-16)19-20-18-12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,18,19)
InChIKeyZKBBDVQLIALBQC-UHFFFAOYSA-N
XLogP5.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.39
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(anilinodiazenyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(anilinodiazenyl)-1-benzothiophene-2-carboxylate (CID 118706240) is ethyl 3-(anilinodiazenyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(anilinodiazenyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(anilinodiazenyl)-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1/N=N/Nc1ccccc1.
What is the InChIKey of ethyl 3-(anilinodiazenyl)-1-benzothiophene-2-carboxylate?
The InChIKey is ZKBBDVQLIALBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-2-22-17(21)16-15(13-10-6-7-11-14(13)23-16)19-20-18-12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,18,19).
What are the key properties of ethyl 3-(anilinodiazenyl)-1-benzothiophene-2-carboxylate?
ethyl 3-(anilinodiazenyl)-1-benzothiophene-2-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(anilinodiazenyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 118706240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).