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

C23H19N4O4S+ — CID 54705210

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

(E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (PubChem CID 54705210) has the molecular formula C23H19N4O4S+ and a molecular weight of 447.50 g/mol. Its IUPAC name is (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

• Compound Name: (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
• PubChem CID: 54705210
• Molecular Formula: C23H19N4O4S+
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.11
• IUPAC Name: (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
• SMILES: CCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccc(OC)cc2)cc1Nc1ccc(C#N)cc1
• InChI: InChI=1S/C23H18N4O4S/c1-3-31-23(29)20(27-25)21(28)22-18(26-16-8-4-14(13-24)5-9-16)12-19(32-22)15-6-10-17(30-2)11-7-15/h4-12H,3H2,1-2H3,(H-,26,28,29)/p+1
• InChIKey: LZOKNGLSHGHSCX-UHFFFAOYSA-O
• XLogP: 5.68
• TPSA: 119.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?

The IUPAC name of (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (CID 54705210) is (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.

What is the SMILES notation for (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?

The canonical SMILES for (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is CCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccc(OC)cc2)cc1Nc1ccc(C#N)cc1.

What is the InChIKey of (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?

The InChIKey is LZOKNGLSHGHSCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18N4O4S/c1-3-31-23(29)20(27-25)21(28)22-18(26-16-8-4-14(13-24)5-9-16)12-19(32-22)15-6-10-17(30-2)11-7-15/h4-12H,3H2,1-2H3,(H-,26,28,29)/p+1.

What are the key properties of (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?

(E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium has a molecular weight of 447.50 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 54705210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).