4-(2,3-difluoro-4-methylphenyl)-2-[2-(2-methylphenyl)iminohept-3-enoylamino]thiophene-3-carboxylic acid

C26H24F2N2O3S — CID 91384531

About 4-(2,3-difluoro-4-methylphenyl)-2-[2-(2-methylphenyl)iminohept-3-enoylamino]thiophene-3-carboxylic acid

4-(2,3-difluoro-4-methylphenyl)-2-[2-(2-methylphenyl)iminohept-3-enoylamino]thiophene-3-carboxylic acid (PubChem CID 91384531) has the molecular formula C26H24F2N2O3S and a molecular weight of 482.55 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-[2-(2-methylphenyl)iminohept-3-enoylamino]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2,3-difluoro-4-methylphenyl)-2-[2-(2-methylphenyl)iminohept-3-enoylamino]thiophene-3-carboxylic acid
• PubChem CID: 91384531
• Molecular Formula: C26H24F2N2O3S
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.15
• IUPAC Name: 4-(2,3-difluoro-4-methylphenyl)-2-[2-(2-methylphenyl)iminohept-3-enoylamino]thiophene-3-carboxylic acid
• SMILES: CCCC=C/C(=N\c1ccccc1C)C(=O)Nc1scc(-c2ccc(C)c(F)c2F)c1C(=O)O
• InChI: InChI=1S/C26H24F2N2O3S/c1-4-5-6-11-20(29-19-10-8-7-9-15(19)2)24(31)30-25-21(26(32)33)18(14-34-25)17-13-12-16(3)22(27)23(17)28/h6-14H,4-5H2,1-3H3,(H,30,31)(H,32,33)/b11-6?,29-20+
• InChIKey: SNFVRSRSCLJBNC-IXBUGFPBSA-N
• XLogP: 7.08
• TPSA: 78.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[2-(2-methylphenyl)iminohept-3-enoylamino]thiophene-3-carboxylic acid?

The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[2-(2-methylphenyl)iminohept-3-enoylamino]thiophene-3-carboxylic acid (CID 91384531) is 4-(2,3-difluoro-4-methylphenyl)-2-[2-(2-methylphenyl)iminohept-3-enoylamino]thiophene-3-carboxylic acid.

What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-[2-(2-methylphenyl)iminohept-3-enoylamino]thiophene-3-carboxylic acid?

The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-[2-(2-methylphenyl)iminohept-3-enoylamino]thiophene-3-carboxylic acid is CCCC=C/C(=N\c1ccccc1C)C(=O)Nc1scc(-c2ccc(C)c(F)c2F)c1C(=O)O.

What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-[2-(2-methylphenyl)iminohept-3-enoylamino]thiophene-3-carboxylic acid?

The InChIKey is SNFVRSRSCLJBNC-IXBUGFPBSA-N. The full InChI is InChI=1S/C26H24F2N2O3S/c1-4-5-6-11-20(29-19-10-8-7-9-15(19)2)24(31)30-25-21(26(32)33)18(14-34-25)17-13-12-16(3)22(27)23(17)28/h6-14H,4-5H2,1-3H3,(H,30,31)(H,32,33)/b11-6?,29-20+.

What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-[2-(2-methylphenyl)iminohept-3-enoylamino]thiophene-3-carboxylic acid?

4-(2,3-difluoro-4-methylphenyl)-2-[2-(2-methylphenyl)iminohept-3-enoylamino]thiophene-3-carboxylic acid has a molecular weight of 482.55 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-difluoro-4-methylphenyl)-2-[2-(2-methylphenyl)iminohept-3-enoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 91384531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).