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

C21H21ClO2S — CID 88970279

IUPAC5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C21H21ClO2S/c22-20-13-21(24)19(12-9-15-5-2-1-3-6-15)18(20)8-4-7-16-10-11-17(14-23)25-16/h1-3,5-6,10-11,14,18-21,24H,4,7-8,13H2/t18-,19-,20-,21-/m1/s1
InChIKeyJDXVWXVAUCYHKD-XRXFAXGQSA-N
MW372.92 g/mol
LogP4.54
Rot. Bonds5

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

5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde (PubChem CID 88970279) has the molecular formula C21H21ClO2S and a molecular weight of 372.92 g/mol. Its IUPAC name is 5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
PubChem CID88970279
Molecular FormulaC21H21ClO2S
Molecular Weight372.92 g/mol
Exact Mass372.10
IUPAC Name5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C21H21ClO2S/c22-20-13-21(24)19(12-9-15-5-2-1-3-6-15)18(20)8-4-7-16-10-11-17(14-23)25-16/h1-3,5-6,10-11,14,18-21,24H,4,7-8,13H2/t18-,19-,20-,21-/m1/s1
InChIKeyJDXVWXVAUCYHKD-XRXFAXGQSA-N
XLogP4.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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,5R)-5-chloro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde (CID 88970279) is 5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde is O=Cc1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of 5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde?
The InChIKey is JDXVWXVAUCYHKD-XRXFAXGQSA-N. The full InChI is InChI=1S/C21H21ClO2S/c22-20-13-21(24)19(12-9-15-5-2-1-3-6-15)18(20)8-4-7-16-10-11-17(14-23)25-16/h1-3,5-6,10-11,14,18-21,24H,4,7-8,13H2/t18-,19-,20-,21-/m1/s1.
What are the key properties of 5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde?
5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde has a molecular weight of 372.92 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 88970279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).