5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide

C28H23F3N4O5S2 — CID 59539261

About 5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide

5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide (PubChem CID 59539261) has the molecular formula C28H23F3N4O5S2 and a molecular weight of 616.64 g/mol. Its IUPAC name is 5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
• PubChem CID: 59539261
• Molecular Formula: C28H23F3N4O5S2
• Molecular Weight: 616.64 g/mol
• Exact Mass: 616.11
• IUPAC Name: 5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
• SMILES: C/C(=N\NC(=O)c1ccc(C(=O)NC(C)c2ccc(C(N)=O)cc2)s1)c1csc(-c2ccc(OC(F)(F)F)cc2)c1O
• InChI: InChI=1S/C28H23F3N4O5S2/c1-14(16-3-5-18(6-4-16)25(32)37)33-26(38)21-11-12-22(42-21)27(39)35-34-15(2)20-13-41-24(23(20)36)17-7-9-19(10-8-17)40-28(29,30)31/h3-14,36H,1-2H3,(H2,32,37)(H,33,38)(H,35,39)/b34-15+
• InChIKey: HKWJLLOBBQMEJX-PUHLOBNQSA-N
• XLogP: 5.82
• TPSA: 143.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?

The IUPAC name of 5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide (CID 59539261) is 5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide.

What is the SMILES notation for 5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?

The canonical SMILES for 5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide is C/C(=N\NC(=O)c1ccc(C(=O)NC(C)c2ccc(C(N)=O)cc2)s1)c1csc(-c2ccc(OC(F)(F)F)cc2)c1O.

What is the InChIKey of 5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?

The InChIKey is HKWJLLOBBQMEJX-PUHLOBNQSA-N. The full InChI is InChI=1S/C28H23F3N4O5S2/c1-14(16-3-5-18(6-4-16)25(32)37)33-26(38)21-11-12-22(42-21)27(39)35-34-15(2)20-13-41-24(23(20)36)17-7-9-19(10-8-17)40-28(29,30)31/h3-14,36H,1-2H3,(H2,32,37)(H,33,38)(H,35,39)/b34-15+.

What are the key properties of 5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?

5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide has a molecular weight of 616.64 g/mol, XLogP of 5.82, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 59539261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).