methyl 4-[2,5-dimethyl-3-[2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate

C28H28N4O7S2 — CID 2116244

About methyl 4-[2,5-dimethyl-3-[2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate (PubChem CID 2116244) has the molecular formula C28H28N4O7S2 and a molecular weight of 596.69 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2,5-dimethyl-3-[2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate
• PubChem CID: 2116244
• Molecular Formula: C28H28N4O7S2
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.14
• IUPAC Name: methyl 4-[2,5-dimethyl-3-[2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate
• SMILES: COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)c2C)cc1
• InChI: InChI=1S/C28H28N4O7S2/c1-18-15-24(19(2)32(18)22-9-7-20(8-10-22)27(34)37-3)25(33)17-40-28-30-29-26(39-28)21-5-4-6-23(16-21)41(35,36)31-11-13-38-14-12-31/h4-10,15-16H,11-14,17H2,1-3H3
• InChIKey: VXXDTTKHZJJHGT-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 133.83 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate?

The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate (CID 2116244) is methyl 4-[2,5-dimethyl-3-[2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate?

The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)c2C)cc1.

What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate?

The InChIKey is VXXDTTKHZJJHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O7S2/c1-18-15-24(19(2)32(18)22-9-7-20(8-10-22)27(34)37-3)25(33)17-40-28-30-29-26(39-28)21-5-4-6-23(16-21)41(35,36)31-11-13-38-14-12-31/h4-10,15-16H,11-14,17H2,1-3H3.

What are the key properties of methyl 4-[2,5-dimethyl-3-[2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate?

methyl 4-[2,5-dimethyl-3-[2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate has a molecular weight of 596.69 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2,5-dimethyl-3-[2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 2116244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).