5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

C22H31NO4S — CID 118896750

About 5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 118896750) has the molecular formula C22H31NO4S and a molecular weight of 405.56 g/mol. Its IUPAC name is 5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 118896750
• Molecular Formula: C22H31NO4S
• Molecular Weight: 405.56 g/mol
• Exact Mass: 405.20
• IUPAC Name: 5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
• SMILES: CCC#CC[C@@H](C)[C@H](O)CCC1CCC(=O)N1CCCc1ccc(C(=O)O)s1
• InChI: InChI=1S/C22H31NO4S/c1-3-4-5-7-16(2)19(24)12-9-17-10-14-21(25)23(17)15-6-8-18-11-13-20(28-18)22(26)27/h11,13,16-17,19,24H,3,6-10,12,14-15H2,1-2H3,(H,26,27)/t16-,17?,19-/m1/s1
• InChIKey: KDVOTHZTFMHXGL-IRQCGSAXSA-N
• XLogP: 3.95
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.56
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 118896750) is 5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is CCC#CC[C@@H](C)[C@H](O)CCC1CCC(=O)N1CCCc1ccc(C(=O)O)s1.

What is the InChIKey of 5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The InChIKey is KDVOTHZTFMHXGL-IRQCGSAXSA-N. The full InChI is InChI=1S/C22H31NO4S/c1-3-4-5-7-16(2)19(24)12-9-17-10-14-21(25)23(17)15-6-8-18-11-13-20(28-18)22(26)27/h11,13,16-17,19,24H,3,6-10,12,14-15H2,1-2H3,(H,26,27)/t16-,17?,19-/m1/s1.

What are the key properties of 5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 405.56 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118896750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).