(E)-1-[3-anilino-5-(4-bromophenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium

C21H17BrN3O3S+ — CID 54696326

IUPAC(E)-1-[3-anilino-5-(4-bromophenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccc(Br)cc2)cc1Nc1ccccc1
InChIInChI=1S/C21H16BrN3O3S/c1-2-28-21(27)18(25-23)19(26)20-16(24-15-6-4-3-5-7-15)12-17(29-20)13-8-10-14(22)11-9-13/h3-12H,2H2,1H3,(H-,24,26,27)/p+1
InChIKeyQGXUYCVXBPBOGI-UHFFFAOYSA-O
MW471.36 g/mol
LogP6.56
Rot. Bonds6

About (E)-1-[3-anilino-5-(4-bromophenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium

(E)-1-[3-anilino-5-(4-bromophenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (PubChem CID 54696326) has the molecular formula C21H17BrN3O3S+ and a molecular weight of 471.36 g/mol. Its IUPAC name is (E)-1-[3-anilino-5-(4-bromophenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

Compound Name(E)-1-[3-anilino-5-(4-bromophenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
PubChem CID54696326
Molecular FormulaC21H17BrN3O3S+
Molecular Weight471.36 g/mol
Exact Mass470.02
IUPAC Name(E)-1-[3-anilino-5-(4-bromophenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccc(Br)cc2)cc1Nc1ccccc1
InChIInChI=1S/C21H16BrN3O3S/c1-2-28-21(27)18(25-23)19(26)20-16(24-15-6-4-3-5-7-15)12-17(29-20)13-8-10-14(22)11-9-13/h3-12H,2H2,1H3,(H-,24,26,27)/p+1
InChIKeyQGXUYCVXBPBOGI-UHFFFAOYSA-O
XLogP6.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.36
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[3-anilino-5-(4-bromophenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium 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 (E)-1-[3-anilino-5-(4-bromophenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (E)-1-[3-anilino-5-(4-bromophenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (CID 54696326) is (E)-1-[3-anilino-5-(4-bromophenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (E)-1-[3-anilino-5-(4-bromophenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (E)-1-[3-anilino-5-(4-bromophenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is CCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccc(Br)cc2)cc1Nc1ccccc1.
What is the InChIKey of (E)-1-[3-anilino-5-(4-bromophenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The InChIKey is QGXUYCVXBPBOGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16BrN3O3S/c1-2-28-21(27)18(25-23)19(26)20-16(24-15-6-4-3-5-7-15)12-17(29-20)13-8-10-14(22)11-9-13/h3-12H,2H2,1H3,(H-,24,26,27)/p+1.
What are the key properties of (E)-1-[3-anilino-5-(4-bromophenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
(E)-1-[3-anilino-5-(4-bromophenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium has a molecular weight of 471.36 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-anilino-5-(4-bromophenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 54696326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).