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

C27H37NO4S — CID 70660624

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

propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate (PubChem CID 70660624) has the molecular formula C27H37NO4S and a molecular weight of 471.66 g/mol. Its IUPAC name is propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
• PubChem CID: 70660624
• Molecular Formula: C27H37NO4S
• Molecular Weight: 471.66 g/mol
• Exact Mass: 471.24
• IUPAC Name: propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
• SMILES: CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@H]2CCCc2ccc(C(=O)OCCC)s2)cc1
• InChI: InChI=1S/C27H37NO4S/c1-3-5-6-10-24(29)20-11-13-22(14-12-20)28-21(15-18-26(28)30)8-7-9-23-16-17-25(33-23)27(31)32-19-4-2/h11-14,16-17,21,24,29H,3-10,15,18-19H2,1-2H3/t21-,24+/m1/s1
• InChIKey: JHCPKQYGNXAIDO-QPPBQGQZSA-N
• XLogP: 6.45
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.66
LogP ≤ 5	6.45
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 propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?

The IUPAC name of propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate (CID 70660624) is propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate.

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

The canonical SMILES for propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate is CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@H]2CCCc2ccc(C(=O)OCCC)s2)cc1.

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

The InChIKey is JHCPKQYGNXAIDO-QPPBQGQZSA-N. The full InChI is InChI=1S/C27H37NO4S/c1-3-5-6-10-24(29)20-11-13-22(14-12-20)28-21(15-18-26(28)30)8-7-9-23-16-17-25(33-23)27(31)32-19-4-2/h11-14,16-17,21,24,29H,3-10,15,18-19H2,1-2H3/t21-,24+/m1/s1.

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

propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate has a molecular weight of 471.66 g/mol, XLogP of 6.45, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 70660624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).