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

C21H20O4S — CID 58184415

IUPAC5-[3-[(1S,2S)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2C(=O)CC(O)[C@@H]2C#Cc2ccccc2)s1
InChIInChI=1S/C21H20O4S/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/h1-3,5-6,10,12,16-17,19,23H,4,7-8,13H2,(H,24,25)/t16-,17+,19?/m0/s1
InChIKeyFIVUYQLAXMGLDM-PZEDNMLSSA-N
MW368.45 g/mol
LogP3.39
Rot. Bonds5

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

5-[3-[(1S,2S)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 58184415) has the molecular formula C21H20O4S and a molecular weight of 368.45 g/mol. Its IUPAC name is 5-[3-[(1S,2S)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1S,2S)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID58184415
Molecular FormulaC21H20O4S
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Name5-[3-[(1S,2S)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2C(=O)CC(O)[C@@H]2C#Cc2ccccc2)s1
InChIInChI=1S/C21H20O4S/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/h1-3,5-6,10,12,16-17,19,23H,4,7-8,13H2,(H,24,25)/t16-,17+,19?/m0/s1
InChIKeyFIVUYQLAXMGLDM-PZEDNMLSSA-N
XLogP3.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1S,2S)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1S,2S)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 58184415) is 5-[3-[(1S,2S)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1S,2S)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1S,2S)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCC[C@@H]2C(=O)CC(O)[C@@H]2C#Cc2ccccc2)s1.
What is the InChIKey of 5-[3-[(1S,2S)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is FIVUYQLAXMGLDM-PZEDNMLSSA-N. The full InChI is InChI=1S/C21H20O4S/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/h1-3,5-6,10,12,16-17,19,23H,4,7-8,13H2,(H,24,25)/t16-,17+,19?/m0/s1.
What are the key properties of 5-[3-[(1S,2S)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1S,2S)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 368.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S,2S)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58184415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).