methyl 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate

C27H21BrClNO4S — CID 19217972

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

methyl 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate (PubChem CID 19217972) has the molecular formula C27H21BrClNO4S and a molecular weight of 570.89 g/mol. Its IUPAC name is methyl 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
• PubChem CID: 19217972
• Molecular Formula: C27H21BrClNO4S
• Molecular Weight: 570.89 g/mol
• Exact Mass: 569.01
• IUPAC Name: methyl 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)COc2ccc(-c3ccccc3)cc2Br)sc(C)c1-c1cccc(Cl)c1
• InChI: InChI=1S/C27H21BrClNO4S/c1-16-24(19-9-6-10-20(29)13-19)25(27(32)33-2)26(35-16)30-23(31)15-34-22-12-11-18(14-21(22)28)17-7-4-3-5-8-17/h3-14H,15H2,1-2H3,(H,30,31)
• InChIKey: KJJBOMVSNPOPPG-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.89
LogP ≤ 5	7.61
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-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate (CID 19217972) is methyl 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2ccc(-c3ccccc3)cc2Br)sc(C)c1-c1cccc(Cl)c1.

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

The InChIKey is KJJBOMVSNPOPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrClNO4S/c1-16-24(19-9-6-10-20(29)13-19)25(27(32)33-2)26(35-16)30-23(31)15-34-22-12-11-18(14-21(22)28)17-7-4-3-5-8-17/h3-14H,15H2,1-2H3,(H,30,31).

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

methyl 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 570.89 g/mol, XLogP of 7.61, 7 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-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19217972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).