methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate

C25H33NO4S — CID 69130740

About methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate (PubChem CID 69130740) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
• PubChem CID: 69130740
• Molecular Formula: C25H33NO4S
• Molecular Weight: 443.61 g/mol
• Exact Mass: 443.21
• IUPAC Name: methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1ccc(CCC[C@@H]2CCC(=O)N2c2ccc(CCCCCCO)cc2)s1
• InChI: InChI=1S/C25H33NO4S/c1-30-25(29)23-16-15-22(31-23)9-6-8-20-14-17-24(28)26(20)21-12-10-19(11-13-21)7-4-2-3-5-18-27/h10-13,15-16,20,27H,2-9,14,17-18H2,1H3/t20-/m1/s1
• InChIKey: ZKHRXMKZXTYWCB-HXUWFJFHSA-N
• XLogP: 5.15
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.61
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate (CID 69130740) is methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@@H]2CCC(=O)N2c2ccc(CCCCCCO)cc2)s1.

What is the InChIKey of methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?

The InChIKey is ZKHRXMKZXTYWCB-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-30-25(29)23-16-15-22(31-23)9-6-8-20-14-17-24(28)26(20)21-12-10-19(11-13-21)7-4-2-3-5-18-27/h10-13,15-16,20,27H,2-9,14,17-18H2,1H3/t20-/m1/s1.

What are the key properties of methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?

methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate has a molecular weight of 443.61 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 69130740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).