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

C22H19BrN3O4S+ — CID 54718076

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

(E)-1-[3-(4-bromoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (PubChem CID 54718076) has the molecular formula C22H19BrN3O4S+ and a molecular weight of 501.38 g/mol. Its IUPAC name is (E)-1-[3-(4-bromoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

• Compound Name: (E)-1-[3-(4-bromoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
• PubChem CID: 54718076
• Molecular Formula: C22H19BrN3O4S+
• Molecular Weight: 501.38 g/mol
• Exact Mass: 500.03
• IUPAC Name: (E)-1-[3-(4-bromoanilino)-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(Br)cc1
• InChI: InChI=1S/C22H18BrN3O4S/c1-3-30-22(28)19(26-24)20(27)21-17(25-15-8-6-14(23)7-9-15)12-18(31-21)13-4-10-16(29-2)11-5-13/h4-12H,3H2,1-2H3,(H-,25,27,28)/p+1
• InChIKey: BZVUWCGJSNPETK-UHFFFAOYSA-O
• XLogP: 6.57
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-bromoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?

The IUPAC name of (E)-1-[3-(4-bromoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (CID 54718076) is (E)-1-[3-(4-bromoanilino)-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-bromoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?

The canonical SMILES for (E)-1-[3-(4-bromoanilino)-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(Br)cc1.

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

The InChIKey is BZVUWCGJSNPETK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18BrN3O4S/c1-3-30-22(28)19(26-24)20(27)21-17(25-15-8-6-14(23)7-9-15)12-18(31-21)13-4-10-16(29-2)11-5-13/h4-12H,3H2,1-2H3,(H-,25,27,28)/p+1.

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

(E)-1-[3-(4-bromoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium has a molecular weight of 501.38 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-(4-bromoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 54718076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).