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

C21H22O4S — CID 129159606

IUPAC5-[3-[(1R,2S,3R,5R)-3,5-dihydroxy-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]2O)s1
InChIInChI=1S/C21H22O4S/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/h1-3,5-6,10,12,16-19,22-23H,4,7-8,13H2,(H,24,25)/t16-,17-,18-,19-/m1/s1
InChIKeyHIFZDEXHQHLWAM-NCXUSEDFSA-N
MW370.47 g/mol
LogP3.18
Rot. Bonds5

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

5-[3-[(1R,2S,3R,5R)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 129159606) has the molecular formula C21H22O4S and a molecular weight of 370.47 g/mol. Its IUPAC name is 5-[3-[(1R,2S,3R,5R)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2S,3R,5R)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID129159606
Molecular FormulaC21H22O4S
Molecular Weight370.47 g/mol
Exact Mass370.12
IUPAC Name5-[3-[(1R,2S,3R,5R)-3,5-dihydroxy-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]2O)s1
InChIInChI=1S/C21H22O4S/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/h1-3,5-6,10,12,16-19,22-23H,4,7-8,13H2,(H,24,25)/t16-,17-,18-,19-/m1/s1
InChIKeyHIFZDEXHQHLWAM-NCXUSEDFSA-N
XLogP3.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 126685133
methyl 5-[3-[(1R,2S,3R,5S)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
CID 126685136
5-[3-[(1S,2S,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 68724784
5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 58184485
5-[3-[(1S,2S)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 58184415
5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 123902259
5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(2-thiophen-2-ylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 68726658
5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
CID 88970430
(1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxy-3-(2-phenylethynyl)cyclopentane-1-carbonitrile
CID 88970446
methyl 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
CID 58184491
5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 44512833
methyl 5-[3-[(1R,2S,3R)-3-methyl-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
CID 58184450

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2S,3R,5R)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2S,3R,5R)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 129159606) is 5-[3-[(1R,2S,3R,5R)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2S,3R,5R)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2S,3R,5R)-3,5-dihydroxy-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]2O)s1.
What is the InChIKey of 5-[3-[(1R,2S,3R,5R)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is HIFZDEXHQHLWAM-NCXUSEDFSA-N. The full InChI is InChI=1S/C21H22O4S/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/h1-3,5-6,10,12,16-19,22-23H,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)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2S,3R,5R)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 370.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2S,3R,5R)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 129159606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).