2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide

C26H21F3N4O3S2 — CID 59611671

About 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide

2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide (PubChem CID 59611671) has the molecular formula C26H21F3N4O3S2 and a molecular weight of 558.61 g/mol. Its IUPAC name is 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide
• PubChem CID: 59611671
• Molecular Formula: C26H21F3N4O3S2
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.10
• IUPAC Name: 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide
• SMILES: C/C(=N\NC(=O)c1ccc(C(=O)NCCc2cccnc2)s1)c1csc(-c2ccc(C(F)(F)F)cc2)c1O
• InChI: InChI=1S/C26H21F3N4O3S2/c1-15(19-14-37-23(22(19)34)17-4-6-18(7-5-17)26(27,28)29)32-33-25(36)21-9-8-20(38-21)24(35)31-12-10-16-3-2-11-30-13-16/h2-9,11,13-14,34H,10,12H2,1H3,(H,31,35)(H,33,36)/b32-15+
• InChIKey: BQVBZXUMVHVEJS-VWJSQJICSA-N
• XLogP: 5.72
• TPSA: 103.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide?

The IUPAC name of 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide (CID 59611671) is 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide.

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

The canonical SMILES for 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide is C/C(=N\NC(=O)c1ccc(C(=O)NCCc2cccnc2)s1)c1csc(-c2ccc(C(F)(F)F)cc2)c1O.

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

The InChIKey is BQVBZXUMVHVEJS-VWJSQJICSA-N. The full InChI is InChI=1S/C26H21F3N4O3S2/c1-15(19-14-37-23(22(19)34)17-4-6-18(7-5-17)26(27,28)29)32-33-25(36)21-9-8-20(38-21)24(35)31-12-10-16-3-2-11-30-13-16/h2-9,11,13-14,34H,10,12H2,1H3,(H,31,35)(H,33,36)/b32-15+.

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

2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide has a molecular weight of 558.61 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide is sourced from PubChem (CID 59611671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).