3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid

C23H18ClF3N2O2S — CID 173499477

About 3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid

3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid (PubChem CID 173499477) has the molecular formula C23H18ClF3N2O2S and a molecular weight of 478.92 g/mol. Its IUPAC name is 3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid
• PubChem CID: 173499477
• Molecular Formula: C23H18ClF3N2O2S
• Molecular Weight: 478.92 g/mol
• Exact Mass: 478.07
• IUPAC Name: 3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid
• SMILES: NC(=C/C(=N\c1ccccc1Cl)c1ccc(-c2cccc(CCC(=O)O)c2)s1)C(F)(F)F
• InChI: InChI=1S/C23H18ClF3N2O2S/c24-16-6-1-2-7-17(16)29-18(13-21(28)23(25,26)27)20-10-9-19(32-20)15-5-3-4-14(12-15)8-11-22(30)31/h1-7,9-10,12-13H,8,11,28H2,(H,30,31)/b21-13?,29-18+
• InChIKey: ZKIWHYCPKFBVEL-ZCGQLCILSA-N
• XLogP: 6.61
• TPSA: 75.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.92
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid?

The IUPAC name of 3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid (CID 173499477) is 3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid is NC(=C/C(=N\c1ccccc1Cl)c1ccc(-c2cccc(CCC(=O)O)c2)s1)C(F)(F)F.

What is the InChIKey of 3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid?

The InChIKey is ZKIWHYCPKFBVEL-ZCGQLCILSA-N. The full InChI is InChI=1S/C23H18ClF3N2O2S/c24-16-6-1-2-7-17(16)29-18(13-21(28)23(25,26)27)20-10-9-19(32-20)15-5-3-4-14(12-15)8-11-22(30)31/h1-7,9-10,12-13H,8,11,28H2,(H,30,31)/b21-13?,29-18+.

What are the key properties of 3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid?

3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid has a molecular weight of 478.92 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 173499477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).