5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid

C25H33NO4S — CID 16725337

About 5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 16725337) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is 5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 16725337
• Molecular Formula: C25H33NO4S
• Molecular Weight: 443.61 g/mol
• Exact Mass: 443.21
• IUPAC Name: 5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
• SMILES: CCCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccc(C(=O)O)s2)cc1
• InChI: InChI=1S/C25H33NO4S/c1-2-3-4-5-9-22(27)18-10-12-20(13-11-18)26-19(14-17-24(26)28)7-6-8-21-15-16-23(31-21)25(29)30/h10-13,15-16,19,22,27H,2-9,14,17H2,1H3,(H,29,30)/t19-,22?/m0/s1
• InChIKey: MHFAQSOESHOPMP-YDNXMHBPSA-N
• XLogP: 5.97
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.61
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid (CID 16725337) is 5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid is CCCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccc(C(=O)O)s2)cc1.

What is the InChIKey of 5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid?

The InChIKey is MHFAQSOESHOPMP-YDNXMHBPSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-2-3-4-5-9-22(27)18-10-12-20(13-11-18)26-19(14-17-24(26)28)7-6-8-21-15-16-23(31-21)25(29)30/h10-13,15-16,19,22,27H,2-9,14,17H2,1H3,(H,29,30)/t19-,22?/m0/s1.

What are the key properties of 5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid?

5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 443.61 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 16725337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).