2-[3-[4-[[[(E)-(2-cyanonaphthalen-1-yl)-ethylidene-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

C36H31F3N2O3S — CID 142451016

About 2-[3-[4-[[[(E)-(2-cyanonaphthalen-1-yl)-ethylidene-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

2-[3-[4-[[[(E)-(2-cyanonaphthalen-1-yl)-ethylidene-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 142451016) has the molecular formula C36H31F3N2O3S and a molecular weight of 628.72 g/mol. Its IUPAC name is 2-[3-[4-[[[(E)-(2-cyanonaphthalen-1-yl)-ethylidene-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[[(E)-(2-cyanonaphthalen-1-yl)-ethylidene-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 142451016
• Molecular Formula: C36H31F3N2O3S
• Molecular Weight: 628.72 g/mol
• Exact Mass: 628.20
• IUPAC Name: 2-[3-[4-[[[(E)-(2-cyanonaphthalen-1-yl)-ethylidene-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• SMILES: C/C=S(\c1c(C#N)ccc2ccccc12)N(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1
• InChI: InChI=1S/C36H31F3N2O3S/c1-4-45(33-28(21-40)17-16-26-8-5-6-11-31(26)33)41(23-30-18-19-32(44-30)36(37,38)39)22-24-12-14-25(15-13-24)27-9-7-10-29(20-27)35(2,3)34(42)43/h4-20H,22-23H2,1-3H3,(H,42,43)
• InChIKey: HMXDFCPQPZTBIQ-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 77.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[[(E)-(2-cyanonaphthalen-1-yl)-ethylidene-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[4-[[[(E)-(2-cyanonaphthalen-1-yl)-ethylidene-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 142451016) is 2-[3-[4-[[[(E)-(2-cyanonaphthalen-1-yl)-ethylidene-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[4-[[[(E)-(2-cyanonaphthalen-1-yl)-ethylidene-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[4-[[[(E)-(2-cyanonaphthalen-1-yl)-ethylidene-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is C/C=S(\c1c(C#N)ccc2ccccc12)N(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1.

What is the InChIKey of 2-[3-[4-[[[(E)-(2-cyanonaphthalen-1-yl)-ethylidene-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The InChIKey is HMXDFCPQPZTBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N2O3S/c1-4-45(33-28(21-40)17-16-26-8-5-6-11-31(26)33)41(23-30-18-19-32(44-30)36(37,38)39)22-24-12-14-25(15-13-24)27-9-7-10-29(20-27)35(2,3)34(42)43/h4-20H,22-23H2,1-3H3,(H,42,43).

What are the key properties of 2-[3-[4-[[[(E)-(2-cyanonaphthalen-1-yl)-ethylidene-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

2-[3-[4-[[[(E)-(2-cyanonaphthalen-1-yl)-ethylidene-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 628.72 g/mol, XLogP of 9.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[[(E)-(2-cyanonaphthalen-1-yl)-ethylidene-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 142451016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).