5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid

C21H21FO3S — CID 25153500

IUPAC5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](O)C[C@H]2F)s1
InChIInChI=1S/C21H21FO3S/c22-18-13-19(23)17(11-9-14-5-2-1-3-6-14)16(18)8-4-7-15-10-12-20(26-15)21(24)25/h1-3,5-6,10,12,16-19,23H,4,7-8,13H2,(H,24,25)/t16-,17-,18-,19-/m1/s1
InChIKeyHIPOZNRDSBNERQ-NCXUSEDFSA-N
MW372.46 g/mol
LogP4.16
Rot. Bonds5

About 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 25153500) has the molecular formula C21H21FO3S and a molecular weight of 372.46 g/mol. Its IUPAC name is 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID25153500
Molecular FormulaC21H21FO3S
Molecular Weight372.46 g/mol
Exact Mass372.12
IUPAC Name5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](O)C[C@H]2F)s1
InChIInChI=1S/C21H21FO3S/c22-18-13-19(23)17(11-9-14-5-2-1-3-6-14)16(18)8-4-7-15-10-12-20(26-15)21(24)25/h1-3,5-6,10,12,16-19,23H,4,7-8,13H2,(H,24,25)/t16-,17-,18-,19-/m1/s1
InChIKeyHIPOZNRDSBNERQ-NCXUSEDFSA-N
XLogP4.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 25153500) is 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](O)C[C@H]2F)s1.
What is the InChIKey of 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is HIPOZNRDSBNERQ-NCXUSEDFSA-N. The full InChI is InChI=1S/C21H21FO3S/c22-18-13-19(23)17(11-9-14-5-2-1-3-6-14)16(18)8-4-7-15-10-12-20(26-15)21(24)25/h1-3,5-6,10,12,16-19,23H,4,7-8,13H2,(H,24,25)/t16-,17-,18-,19-/m1/s1.
What are the key properties of 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 372.46 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25153500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).