5-[3-[(2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

About 5-[3-[(2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 57344408) has the molecular formula C23H24F3NO5S and a molecular weight of 483.51 g/mol. Its IUPAC name is 5-[3-[(2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name	5-[3-[(2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID	57344408
Molecular Formula	C23H24F3NO5S
Molecular Weight	483.51 g/mol
Exact Mass	483.13
IUPAC Name	5-[3-[(2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILES	O=C(O)c1ccc(CCCN2C(=O)C[C@@H](O)[C@@H]2/C=C/[C@@H](O)Cc2cccc(C(F)(F)F)c2)s1
InChI	InChI=1S/C23H24F3NO5S/c24-23(25,26)15-4-1-3-14(11-15)12-16(28)6-8-18-19(29)13-21(30)27(18)10-2-5-17-7-9-20(33-17)22(31)32/h1,3-4,6-9,11,16,18-19,28-29H,2,5,10,12-13H2,(H,31,32)/b8-6+/t16-,18+,19-/m1/s1
InChIKey	NEIXXALDARYDHH-DPNYVMBHSA-N
XLogP	3.52
TPSA	98.07 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.51
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[(2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 57344408) is 5-[3-[(2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[(2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[(2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCN2C(=O)C[C@@H](O)[C@@H]2/C=C/[C@@H](O)Cc2cccc(C(F)(F)F)c2)s1.

What is the InChIKey of 5-[3-[(2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The InChIKey is NEIXXALDARYDHH-DPNYVMBHSA-N. The full InChI is InChI=1S/C23H24F3NO5S/c24-23(25,26)15-4-1-3-14(11-15)12-16(28)6-8-18-19(29)13-21(30)27(18)10-2-5-17-7-9-20(33-17)22(31)32/h1,3-4,6-9,11,16,18-19,28-29H,2,5,10,12-13H2,(H,31,32)/b8-6+/t16-,18+,19-/m1/s1.

What are the key properties of 5-[3-[(2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

5-[3-[(2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 483.51 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 57344408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).