(1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxy-3-(2-phenylethynyl)cyclopentane-1-carbonitrile

C22H21NO2S — CID 88970446

IUPAC(1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxy-3-(2-phenylethynyl)cyclopentane-1-carbonitrile
SMILESN#C[C@@H]1C[C@@H](O)[C@H](C#Cc2ccccc2)[C@H]1CCCc1ccc(C=O)s1
InChIInChI=1S/C22H21NO2S/c23-14-17-13-22(25)21(12-9-16-5-2-1-3-6-16)20(17)8-4-7-18-10-11-19(15-24)26-18/h1-3,5-6,10-11,15,17,20-22,25H,4,7-8,13H2/t17-,20-,21+,22+/m0/s1
InChIKeyQYYHVIPUFBXKJY-GUGJDKNPSA-N
MW363.48 g/mol
LogP4.07
Rot. Bonds5

About (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxy-3-(2-phenylethynyl)cyclopentane-1-carbonitrile

(1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxy-3-(2-phenylethynyl)cyclopentane-1-carbonitrile (PubChem CID 88970446) has the molecular formula C22H21NO2S and a molecular weight of 363.48 g/mol. Its IUPAC name is (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxy-3-(2-phenylethynyl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxy-3-(2-phenylethynyl)cyclopentane-1-carbonitrile
PubChem CID88970446
Molecular FormulaC22H21NO2S
Molecular Weight363.48 g/mol
Exact Mass363.13
IUPAC Name(1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxy-3-(2-phenylethynyl)cyclopentane-1-carbonitrile
SMILESN#C[C@@H]1C[C@@H](O)[C@H](C#Cc2ccccc2)[C@H]1CCCc1ccc(C=O)s1
InChIInChI=1S/C22H21NO2S/c23-14-17-13-22(25)21(12-9-16-5-2-1-3-6-16)20(17)8-4-7-18-10-11-19(15-24)26-18/h1-3,5-6,10-11,15,17,20-22,25H,4,7-8,13H2/t17-,20-,21+,22+/m0/s1
InChIKeyQYYHVIPUFBXKJY-GUGJDKNPSA-N
XLogP4.07
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.07
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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Related Compounds

5-[3-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 44513153
5-[3-[(1R,2S,4R,5S)-2,4-dihydroxy-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
CID 88970422
5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
CID 88970430
5-[3-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 25153706
5-[3-[(1S,2S,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 68724784
methyl 5-[3-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
CID 71286580
cis-(2S,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxycyclopentane-1-carbonitrile
CID 88530316
5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
CID 88970279
5-[3-[(1R,2S,3R,5S)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
CID 88970280
5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
CID 88970378
5-[3-[(1S,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
CID 88970380
5-[3-[(4R,5R)-2,4-dihydroxy-5-(2-phenylethynyl)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde
CID 88970381

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxy-3-(2-phenylethynyl)cyclopentane-1-carbonitrile?
The IUPAC name of (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxy-3-(2-phenylethynyl)cyclopentane-1-carbonitrile (CID 88970446) is (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxy-3-(2-phenylethynyl)cyclopentane-1-carbonitrile.
What is the SMILES notation for (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxy-3-(2-phenylethynyl)cyclopentane-1-carbonitrile?
The canonical SMILES for (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxy-3-(2-phenylethynyl)cyclopentane-1-carbonitrile is N#C[C@@H]1C[C@@H](O)[C@H](C#Cc2ccccc2)[C@H]1CCCc1ccc(C=O)s1.
What is the InChIKey of (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxy-3-(2-phenylethynyl)cyclopentane-1-carbonitrile?
The InChIKey is QYYHVIPUFBXKJY-GUGJDKNPSA-N. The full InChI is InChI=1S/C22H21NO2S/c23-14-17-13-22(25)21(12-9-16-5-2-1-3-6-16)20(17)8-4-7-18-10-11-19(15-24)26-18/h1-3,5-6,10-11,15,17,20-22,25H,4,7-8,13H2/t17-,20-,21+,22+/m0/s1.
What are the key properties of (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxy-3-(2-phenylethynyl)cyclopentane-1-carbonitrile?
(1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxy-3-(2-phenylethynyl)cyclopentane-1-carbonitrile has a molecular weight of 363.48 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxy-3-(2-phenylethynyl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 88970446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).