2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile

C21H19N5O3S — CID 15333610

IUPAC2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile
SMILESCCN(CCOc1ccccc1)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C21H19N5O3S/c1-2-25(12-13-29-19-6-4-3-5-7-19)18-10-8-17(9-11-18)23-24-21-16(15-22)14-20(30-21)26(27)28/h3-11,14H,2,12-13H2,1H3/b24-23+
InChIKeyVGACQHMPDMPDAV-WCWDXBQESA-N
MW421.48 g/mol
LogP5.85
Rot. Bonds9

About 2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile

2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile (PubChem CID 15333610) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile
PubChem CID15333610
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile
SMILESCCN(CCOc1ccccc1)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C21H19N5O3S/c1-2-25(12-13-29-19-6-4-3-5-7-19)18-10-8-17(9-11-18)23-24-21-16(15-22)14-20(30-21)26(27)28/h3-11,14H,2,12-13H2,1H3/b24-23+
InChIKeyVGACQHMPDMPDAV-WCWDXBQESA-N
XLogP5.85
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.48
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile?
The IUPAC name of 2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile (CID 15333610) is 2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile.
What is the SMILES notation for 2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile?
The canonical SMILES for 2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile is CCN(CCOc1ccccc1)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2C#N)cc1.
What is the InChIKey of 2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile?
The InChIKey is VGACQHMPDMPDAV-WCWDXBQESA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-2-25(12-13-29-19-6-4-3-5-7-19)18-10-8-17(9-11-18)23-24-21-16(15-22)14-20(30-21)26(27)28/h3-11,14H,2,12-13H2,1H3/b24-23+.
What are the key properties of 2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile?
2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile has a molecular weight of 421.48 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile is sourced from PubChem (CID 15333610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).