4-[3-[5-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]-N-[2-(2-methoxyethoxy)ethyl]benzamide

C33H33BrN2O6S2 — CID 157208215

About 4-[3-[5-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]-N-[2-(2-methoxyethoxy)ethyl]benzamide

4-[3-[5-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]-N-[2-(2-methoxyethoxy)ethyl]benzamide (PubChem CID 157208215) has the molecular formula C33H33BrN2O6S2 and a molecular weight of 697.67 g/mol. Its IUPAC name is 4-[3-[5-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]-N-[2-(2-methoxyethoxy)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[5-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]-N-[2-(2-methoxyethoxy)ethyl]benzamide
• PubChem CID: 157208215
• Molecular Formula: C33H33BrN2O6S2
• Molecular Weight: 697.67 g/mol
• Exact Mass: 696.10
• IUPAC Name: 4-[3-[5-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]-N-[2-(2-methoxyethoxy)ethyl]benzamide
• SMILES: COCCOCCNC(=O)c1ccc(CCC(=O)c2ccc(C(=O)C/N=C(\C)c3csc(-c4ccc(Br)cc4)c3O)s2)cc1
• InChI: InChI=1S/C33H33BrN2O6S2/c1-21(26-20-43-32(31(26)39)23-8-10-25(34)11-9-23)36-19-28(38)30-14-13-29(44-30)27(37)12-5-22-3-6-24(7-4-22)33(40)35-15-16-42-18-17-41-2/h3-4,6-11,13-14,20,39H,5,12,15-19H2,1-2H3,(H,35,40)/b36-21+
• InChIKey: NHQGKBNTKCOZNV-QLQYKETESA-N
• XLogP: 6.84
• TPSA: 114.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.67
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]-N-[2-(2-methoxyethoxy)ethyl]benzamide?

The IUPAC name of 4-[3-[5-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]-N-[2-(2-methoxyethoxy)ethyl]benzamide (CID 157208215) is 4-[3-[5-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]-N-[2-(2-methoxyethoxy)ethyl]benzamide.

What is the SMILES notation for 4-[3-[5-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]-N-[2-(2-methoxyethoxy)ethyl]benzamide?

The canonical SMILES for 4-[3-[5-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]-N-[2-(2-methoxyethoxy)ethyl]benzamide is COCCOCCNC(=O)c1ccc(CCC(=O)c2ccc(C(=O)C/N=C(\C)c3csc(-c4ccc(Br)cc4)c3O)s2)cc1.

What is the InChIKey of 4-[3-[5-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]-N-[2-(2-methoxyethoxy)ethyl]benzamide?

The InChIKey is NHQGKBNTKCOZNV-QLQYKETESA-N. The full InChI is InChI=1S/C33H33BrN2O6S2/c1-21(26-20-43-32(31(26)39)23-8-10-25(34)11-9-23)36-19-28(38)30-14-13-29(44-30)27(37)12-5-22-3-6-24(7-4-22)33(40)35-15-16-42-18-17-41-2/h3-4,6-11,13-14,20,39H,5,12,15-19H2,1-2H3,(H,35,40)/b36-21+.

What are the key properties of 4-[3-[5-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]-N-[2-(2-methoxyethoxy)ethyl]benzamide?

4-[3-[5-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]-N-[2-(2-methoxyethoxy)ethyl]benzamide has a molecular weight of 697.67 g/mol, XLogP of 6.84, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]-N-[2-(2-methoxyethoxy)ethyl]benzamide is sourced from PubChem (CID 157208215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).