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

C21H20O3S — CID 88970378

IUPAC5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(CCC[C@H]2C(=O)C[C@@H](O)[C@@H]2C#Cc2ccccc2)s1
InChIInChI=1S/C21H20O3S/c22-14-17-11-10-16(25-17)7-4-8-18-19(21(24)13-20(18)23)12-9-15-5-2-1-3-6-15/h1-3,5-6,10-11,14,18-19,21,24H,4,7-8,13H2/t18-,19-,21-/m1/s1
InChIKeyFFCWJVBEWPMZPO-SFHLNBCPSA-N
MW352.45 g/mol
LogP3.50
Rot. Bonds5

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

5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde (PubChem CID 88970378) has the molecular formula C21H20O3S and a molecular weight of 352.45 g/mol. Its IUPAC name is 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
PubChem CID88970378
Molecular FormulaC21H20O3S
Molecular Weight352.45 g/mol
Exact Mass352.11
IUPAC Name5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(CCC[C@H]2C(=O)C[C@@H](O)[C@@H]2C#Cc2ccccc2)s1
InChIInChI=1S/C21H20O3S/c22-14-17-11-10-16(25-17)7-4-8-18-19(21(24)13-20(18)23)12-9-15-5-2-1-3-6-15/h1-3,5-6,10-11,14,18-19,21,24H,4,7-8,13H2/t18-,19-,21-/m1/s1
InChIKeyFFCWJVBEWPMZPO-SFHLNBCPSA-N
XLogP3.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde (CID 88970378) is 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde is O=Cc1ccc(CCC[C@H]2C(=O)C[C@@H](O)[C@@H]2C#Cc2ccccc2)s1.
What is the InChIKey of 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde?
The InChIKey is FFCWJVBEWPMZPO-SFHLNBCPSA-N. The full InChI is InChI=1S/C21H20O3S/c22-14-17-11-10-16(25-17)7-4-8-18-19(21(24)13-20(18)23)12-9-15-5-2-1-3-6-15/h1-3,5-6,10-11,14,18-19,21,24H,4,7-8,13H2/t18-,19-,21-/m1/s1.
What are the key properties of 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde?
5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde has a molecular weight of 352.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 88970378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).