methyl 2-(2-benzoylanilino)-3-[4-[2-(N-(2-thiophen-2-ylacetyl)anilino)ethoxy]phenyl]propanoate

C37H34N2O5S — CID 69128402

About methyl 2-(2-benzoylanilino)-3-[4-[2-(N-(2-thiophen-2-ylacetyl)anilino)ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-(N-(2-thiophen-2-ylacetyl)anilino)ethoxy]phenyl]propanoate (PubChem CID 69128402) has the molecular formula C37H34N2O5S and a molecular weight of 618.76 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-(N-(2-thiophen-2-ylacetyl)anilino)ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-(N-(2-thiophen-2-ylacetyl)anilino)ethoxy]phenyl]propanoate
• PubChem CID: 69128402
• Molecular Formula: C37H34N2O5S
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.22
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-(N-(2-thiophen-2-ylacetyl)anilino)ethoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCN(C(=O)Cc2cccs2)c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C37H34N2O5S/c1-43-37(42)34(38-33-17-9-8-16-32(33)36(41)28-11-4-2-5-12-28)25-27-18-20-30(21-19-27)44-23-22-39(29-13-6-3-7-14-29)35(40)26-31-15-10-24-45-31/h2-21,24,34,38H,22-23,25-26H2,1H3
• InChIKey: XQQPUDFBNXLMHL-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-(N-(2-thiophen-2-ylacetyl)anilino)ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-(N-(2-thiophen-2-ylacetyl)anilino)ethoxy]phenyl]propanoate (CID 69128402) is methyl 2-(2-benzoylanilino)-3-[4-[2-(N-(2-thiophen-2-ylacetyl)anilino)ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[2-(N-(2-thiophen-2-ylacetyl)anilino)ethoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-(N-(2-thiophen-2-ylacetyl)anilino)ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCN(C(=O)Cc2cccs2)c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[2-(N-(2-thiophen-2-ylacetyl)anilino)ethoxy]phenyl]propanoate?

The InChIKey is XQQPUDFBNXLMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O5S/c1-43-37(42)34(38-33-17-9-8-16-32(33)36(41)28-11-4-2-5-12-28)25-27-18-20-30(21-19-27)44-23-22-39(29-13-6-3-7-14-29)35(40)26-31-15-10-24-45-31/h2-21,24,34,38H,22-23,25-26H2,1H3.

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[2-(N-(2-thiophen-2-ylacetyl)anilino)ethoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[2-(N-(2-thiophen-2-ylacetyl)anilino)ethoxy]phenyl]propanoate has a molecular weight of 618.76 g/mol, XLogP of 6.83, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-benzoylanilino)-3-[4-[2-(N-(2-thiophen-2-ylacetyl)anilino)ethoxy]phenyl]propanoate is sourced from PubChem (CID 69128402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).