3-amino-5-(4-methylphenyl)imino-2-N-[4-(trifluoromethoxy)phenyl]-4-N-(2,4,6-trimethylphenyl)-2H-thiophene-2,4-dicarboxamide

C29H27F3N4O3S — CID 4109910

About 3-amino-5-(4-methylphenyl)imino-2-N-[4-(trifluoromethoxy)phenyl]-4-N-(2,4,6-trimethylphenyl)-2H-thiophene-2,4-dicarboxamide

3-amino-5-(4-methylphenyl)imino-2-N-[4-(trifluoromethoxy)phenyl]-4-N-(2,4,6-trimethylphenyl)-2H-thiophene-2,4-dicarboxamide (PubChem CID 4109910) has the molecular formula C29H27F3N4O3S and a molecular weight of 568.62 g/mol. Its IUPAC name is 3-amino-5-(4-methylphenyl)imino-2-N-[4-(trifluoromethoxy)phenyl]-4-N-(2,4,6-trimethylphenyl)-2H-thiophene-2,4-dicarboxamide.

Molecular Properties

• Compound Name: 3-amino-5-(4-methylphenyl)imino-2-N-[4-(trifluoromethoxy)phenyl]-4-N-(2,4,6-trimethylphenyl)-2H-thiophene-2,4-dicarboxamide
• PubChem CID: 4109910
• Molecular Formula: C29H27F3N4O3S
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.18
• IUPAC Name: 3-amino-5-(4-methylphenyl)imino-2-N-[4-(trifluoromethoxy)phenyl]-4-N-(2,4,6-trimethylphenyl)-2H-thiophene-2,4-dicarboxamide
• SMILES: Cc1ccc(/N=C2\SC(C(=O)Nc3ccc(OC(F)(F)F)cc3)C(N)=C2C(=O)Nc2c(C)cc(C)cc2C)cc1
• InChI: InChI=1S/C29H27F3N4O3S/c1-15-5-7-20(8-6-15)35-28-22(26(37)36-24-17(3)13-16(2)14-18(24)4)23(33)25(40-28)27(38)34-19-9-11-21(12-10-19)39-29(30,31)32/h5-14,25H,33H2,1-4H3,(H,34,38)(H,36,37)/b35-28-
• InChIKey: GTJLRLRIBWSSSF-NUDFZHEQSA-N
• XLogP: 6.45
• TPSA: 105.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-methylphenyl)imino-2-N-[4-(trifluoromethoxy)phenyl]-4-N-(2,4,6-trimethylphenyl)-2H-thiophene-2,4-dicarboxamide?

The IUPAC name of 3-amino-5-(4-methylphenyl)imino-2-N-[4-(trifluoromethoxy)phenyl]-4-N-(2,4,6-trimethylphenyl)-2H-thiophene-2,4-dicarboxamide (CID 4109910) is 3-amino-5-(4-methylphenyl)imino-2-N-[4-(trifluoromethoxy)phenyl]-4-N-(2,4,6-trimethylphenyl)-2H-thiophene-2,4-dicarboxamide.

What is the SMILES notation for 3-amino-5-(4-methylphenyl)imino-2-N-[4-(trifluoromethoxy)phenyl]-4-N-(2,4,6-trimethylphenyl)-2H-thiophene-2,4-dicarboxamide?

The canonical SMILES for 3-amino-5-(4-methylphenyl)imino-2-N-[4-(trifluoromethoxy)phenyl]-4-N-(2,4,6-trimethylphenyl)-2H-thiophene-2,4-dicarboxamide is Cc1ccc(/N=C2\SC(C(=O)Nc3ccc(OC(F)(F)F)cc3)C(N)=C2C(=O)Nc2c(C)cc(C)cc2C)cc1.

What is the InChIKey of 3-amino-5-(4-methylphenyl)imino-2-N-[4-(trifluoromethoxy)phenyl]-4-N-(2,4,6-trimethylphenyl)-2H-thiophene-2,4-dicarboxamide?

The InChIKey is GTJLRLRIBWSSSF-NUDFZHEQSA-N. The full InChI is InChI=1S/C29H27F3N4O3S/c1-15-5-7-20(8-6-15)35-28-22(26(37)36-24-17(3)13-16(2)14-18(24)4)23(33)25(40-28)27(38)34-19-9-11-21(12-10-19)39-29(30,31)32/h5-14,25H,33H2,1-4H3,(H,34,38)(H,36,37)/b35-28-.

What are the key properties of 3-amino-5-(4-methylphenyl)imino-2-N-[4-(trifluoromethoxy)phenyl]-4-N-(2,4,6-trimethylphenyl)-2H-thiophene-2,4-dicarboxamide?

3-amino-5-(4-methylphenyl)imino-2-N-[4-(trifluoromethoxy)phenyl]-4-N-(2,4,6-trimethylphenyl)-2H-thiophene-2,4-dicarboxamide has a molecular weight of 568.62 g/mol, XLogP of 6.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-(4-methylphenyl)imino-2-N-[4-(trifluoromethoxy)phenyl]-4-N-(2,4,6-trimethylphenyl)-2H-thiophene-2,4-dicarboxamide is sourced from PubChem (CID 4109910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).