methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate

C35H38N2O4S — CID 67147917

About methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate (PubChem CID 67147917) has the molecular formula C35H38N2O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate
• PubChem CID: 67147917
• Molecular Formula: C35H38N2O4S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.26
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate
• SMILES: CCCCCC(=O)N(C)Cc1cc(-c2ccc(CC(Nc3ccccc3C(=O)c3ccccc3)C(=O)OC)cc2)cs1
• InChI: InChI=1S/C35H38N2O4S/c1-4-5-7-16-33(38)37(2)23-29-22-28(24-42-29)26-19-17-25(18-20-26)21-32(35(40)41-3)36-31-15-11-10-14-30(31)34(39)27-12-8-6-9-13-27/h6,8-15,17-20,22,24,32,36H,4-5,7,16,21,23H2,1-3H3
• InChIKey: IKUOIYXQGAHLGS-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate (CID 67147917) is methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate is CCCCCC(=O)N(C)Cc1cc(-c2ccc(CC(Nc3ccccc3C(=O)c3ccccc3)C(=O)OC)cc2)cs1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate?

The InChIKey is IKUOIYXQGAHLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O4S/c1-4-5-7-16-33(38)37(2)23-29-22-28(24-42-29)26-19-17-25(18-20-26)21-32(35(40)41-3)36-31-15-11-10-14-30(31)34(39)27-12-8-6-9-13-27/h6,8-15,17-20,22,24,32,36H,4-5,7,16,21,23H2,1-3H3.

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate has a molecular weight of 582.77 g/mol, XLogP of 7.38, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate is sourced from PubChem (CID 67147917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).