(E)-1-[3-(2-cyanoanilino)-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium

C22H17N4O3S+ — CID 54713759

IUPAC(E)-1-[3-(2-cyanoanilino)-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccccc2)cc1Nc1ccccc1C#N
InChIInChI=1S/C22H16N4O3S/c1-2-29-22(28)19(26-24)20(27)21-17(25-16-11-7-6-10-15(16)13-23)12-18(30-21)14-8-4-3-5-9-14/h3-12H,2H2,1H3,(H-,25,27,28)/p+1
InChIKeyNWRUPAWTBIUPQJ-UHFFFAOYSA-O
MW417.47 g/mol
LogP5.67
Rot. Bonds6

About (E)-1-[3-(2-cyanoanilino)-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium

(E)-1-[3-(2-cyanoanilino)-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (PubChem CID 54713759) has the molecular formula C22H17N4O3S+ and a molecular weight of 417.47 g/mol. Its IUPAC name is (E)-1-[3-(2-cyanoanilino)-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

Compound Name(E)-1-[3-(2-cyanoanilino)-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
PubChem CID54713759
Molecular FormulaC22H17N4O3S+
Molecular Weight417.47 g/mol
Exact Mass417.10
IUPAC Name(E)-1-[3-(2-cyanoanilino)-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccccc2)cc1Nc1ccccc1C#N
InChIInChI=1S/C22H16N4O3S/c1-2-29-22(28)19(26-24)20(27)21-17(25-16-11-7-6-10-15(16)13-23)12-18(30-21)14-8-4-3-5-9-14/h3-12H,2H2,1H3,(H-,25,27,28)/p+1
InChIKeyNWRUPAWTBIUPQJ-UHFFFAOYSA-O
XLogP5.67
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-cyanoanilino)-5-phenylthiophen-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-(2-cyanoanilino)-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (E)-1-[3-(2-cyanoanilino)-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (CID 54713759) is (E)-1-[3-(2-cyanoanilino)-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (E)-1-[3-(2-cyanoanilino)-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (E)-1-[3-(2-cyanoanilino)-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is CCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccccc2)cc1Nc1ccccc1C#N.
What is the InChIKey of (E)-1-[3-(2-cyanoanilino)-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The InChIKey is NWRUPAWTBIUPQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H16N4O3S/c1-2-29-22(28)19(26-24)20(27)21-17(25-16-11-7-6-10-15(16)13-23)12-18(30-21)14-8-4-3-5-9-14/h3-12H,2H2,1H3,(H-,25,27,28)/p+1.
What are the key properties of (E)-1-[3-(2-cyanoanilino)-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
(E)-1-[3-(2-cyanoanilino)-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium has a molecular weight of 417.47 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(2-cyanoanilino)-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 54713759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).