2-[5-[2-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophen-2-yl]acetic acid

C22H23F2NO4S — CID 10342923

About 2-[5-[2-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophen-2-yl]acetic acid

2-[5-[2-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophen-2-yl]acetic acid (PubChem CID 10342923) has the molecular formula C22H23F2NO4S and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-[5-[2-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophen-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophen-2-yl]acetic acid
• PubChem CID: 10342923
• Molecular Formula: C22H23F2NO4S
• Molecular Weight: 435.49 g/mol
• Exact Mass: 435.13
• IUPAC Name: 2-[5-[2-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophen-2-yl]acetic acid
• SMILES: O=C(O)Cc1ccc(CCN2C(=O)CC[C@@H]2/C=C/C(O)C(F)(F)c2ccccc2)s1
• InChI: InChI=1S/C22H23F2NO4S/c23-22(24,15-4-2-1-3-5-15)19(26)10-6-16-7-11-20(27)25(16)13-12-17-8-9-18(30-17)14-21(28)29/h1-6,8-10,16,19,26H,7,11-14H2,(H,28,29)/b10-6+/t16-,19?/m0/s1
• InChIKey: WXADLGDZXAFNFK-VZFTZFCISA-N
• XLogP: 3.62
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.49
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophen-2-yl]acetic acid?

The IUPAC name of 2-[5-[2-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophen-2-yl]acetic acid (CID 10342923) is 2-[5-[2-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophen-2-yl]acetic acid.

What is the SMILES notation for 2-[5-[2-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophen-2-yl]acetic acid?

The canonical SMILES for 2-[5-[2-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CCN2C(=O)CC[C@@H]2/C=C/C(O)C(F)(F)c2ccccc2)s1.

What is the InChIKey of 2-[5-[2-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophen-2-yl]acetic acid?

The InChIKey is WXADLGDZXAFNFK-VZFTZFCISA-N. The full InChI is InChI=1S/C22H23F2NO4S/c23-22(24,15-4-2-1-3-5-15)19(26)10-6-16-7-11-20(27)25(16)13-12-17-8-9-18(30-17)14-21(28)29/h1-6,8-10,16,19,26H,7,11-14H2,(H,28,29)/b10-6+/t16-,19?/m0/s1.

What are the key properties of 2-[5-[2-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophen-2-yl]acetic acid?

2-[5-[2-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophen-2-yl]acetic acid has a molecular weight of 435.49 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 10342923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).