methyl (2S)-2-[[2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-4-yl]oxy]-2-phenylpropanoate

C37H37NO7S — CID 143962947

About methyl (2S)-2-[[2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-4-yl]oxy]-2-phenylpropanoate

methyl (2S)-2-[[2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-4-yl]oxy]-2-phenylpropanoate (PubChem CID 143962947) has the molecular formula C37H37NO7S and a molecular weight of 639.77 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-4-yl]oxy]-2-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-4-yl]oxy]-2-phenylpropanoate
• PubChem CID: 143962947
• Molecular Formula: C37H37NO7S
• Molecular Weight: 639.77 g/mol
• Exact Mass: 639.23
• IUPAC Name: methyl (2S)-2-[[2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-4-yl]oxy]-2-phenylpropanoate
• SMILES: COCCOc1ccccc1C1C(C(=O)C(C)C)=C(O[C@](C)(C(=O)OC)c2ccccc2)C(=O)N1c1ccc(-c2ccsc2)cc1
• InChI: InChI=1S/C37H37NO7S/c1-24(2)33(39)31-32(29-13-9-10-14-30(29)44-21-20-42-4)38(28-17-15-25(16-18-28)26-19-22-46-23-26)35(40)34(31)45-37(3,36(41)43-5)27-11-7-6-8-12-27/h6-19,22-24,32H,20-21H2,1-5H3/t32?,37-/m0/s1
• InChIKey: WYSXTXAIOQXXPG-SLXAZOFISA-N
• XLogP: 7.11
• TPSA: 91.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.77
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-4-yl]oxy]-2-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-4-yl]oxy]-2-phenylpropanoate (CID 143962947) is methyl (2S)-2-[[2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-4-yl]oxy]-2-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-4-yl]oxy]-2-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-4-yl]oxy]-2-phenylpropanoate is COCCOc1ccccc1C1C(C(=O)C(C)C)=C(O[C@](C)(C(=O)OC)c2ccccc2)C(=O)N1c1ccc(-c2ccsc2)cc1.

What is the InChIKey of methyl (2S)-2-[[2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-4-yl]oxy]-2-phenylpropanoate?

The InChIKey is WYSXTXAIOQXXPG-SLXAZOFISA-N. The full InChI is InChI=1S/C37H37NO7S/c1-24(2)33(39)31-32(29-13-9-10-14-30(29)44-21-20-42-4)38(28-17-15-25(16-18-28)26-19-22-46-23-26)35(40)34(31)45-37(3,36(41)43-5)27-11-7-6-8-12-27/h6-19,22-24,32H,20-21H2,1-5H3/t32?,37-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-4-yl]oxy]-2-phenylpropanoate?

methyl (2S)-2-[[2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-4-yl]oxy]-2-phenylpropanoate has a molecular weight of 639.77 g/mol, XLogP of 7.11, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-4-yl]oxy]-2-phenylpropanoate is sourced from PubChem (CID 143962947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).