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

C38H34N2O5S — CID 69127580

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

methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate (PubChem CID 69127580) has the molecular formula C38H34N2O5S and a molecular weight of 630.77 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate
• PubChem CID: 69127580
• Molecular Formula: C38H34N2O5S
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.22
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCN(C(=O)C=Cc2ccsc2)c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C38H34N2O5S/c1-44-38(43)35(39-34-15-9-8-14-33(34)37(42)30-10-4-2-5-11-30)26-28-16-19-32(20-17-28)45-24-23-40(31-12-6-3-7-13-31)36(41)21-18-29-22-25-46-27-29/h2-22,25,27,35,39H,23-24,26H2,1H3
• InChIKey: HMHWRGSMSJFCSZ-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate (CID 69127580) is methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate.

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

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCN(C(=O)C=Cc2ccsc2)c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1.

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

The InChIKey is HMHWRGSMSJFCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O5S/c1-44-38(43)35(39-34-15-9-8-14-33(34)37(42)30-10-4-2-5-11-30)26-28-16-19-32(20-17-28)45-24-23-40(31-12-6-3-7-13-31)36(41)21-18-29-22-25-46-27-29/h2-22,25,27,35,39H,23-24,26H2,1H3.

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

methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate has a molecular weight of 630.77 g/mol, XLogP of 7.30, 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-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69127580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).