methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

C24H23BrFNO4S — CID 19228813

About methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (PubChem CID 19228813) has the molecular formula C24H23BrFNO4S and a molecular weight of 520.42 g/mol. Its IUPAC name is methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
• PubChem CID: 19228813
• Molecular Formula: C24H23BrFNO4S
• Molecular Weight: 520.42 g/mol
• Exact Mass: 519.05
• IUPAC Name: methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
• SMILES: CCCc1ccc(OCC(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(=O)OC)c(Br)c1
• InChI: InChI=1S/C24H23BrFNO4S/c1-4-5-15-6-11-19(18(25)12-15)31-13-20(28)27-23-22(24(29)30-3)21(14(2)32-23)16-7-9-17(26)10-8-16/h6-12H,4-5,13H2,1-3H3,(H,27,28)
• InChIKey: LKHMAHWVVWWSCK-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (CID 19228813) is methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is CCCc1ccc(OCC(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(=O)OC)c(Br)c1.

What is the InChIKey of methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?

The InChIKey is LKHMAHWVVWWSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFNO4S/c1-4-5-15-6-11-19(18(25)12-15)31-13-20(28)27-23-22(24(29)30-3)21(14(2)32-23)16-7-9-17(26)10-8-16/h6-12H,4-5,13H2,1-3H3,(H,27,28).

What are the key properties of methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?

methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 520.42 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19228813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).