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

C22H21NO3S — CID 68724784

IUPAC5-[3-[(1S,2S,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESN#C[C@H]1C[C@@H](O)[C@H](C#Cc2ccccc2)[C@H]1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C22H21NO3S/c23-14-16-13-20(24)19(11-9-15-5-2-1-3-6-15)18(16)8-4-7-17-10-12-21(27-17)22(25)26/h1-3,5-6,10,12,16,18-20,24H,4,7-8,13H2,(H,25,26)/t16-,18+,19-,20-/m1/s1
InChIKeyUDJNEXIKFLPQPN-GSEOLPGOSA-N
MW379.48 g/mol
LogP3.96
Rot. Bonds5

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

5-[3-[(1S,2S,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 68724784) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is 5-[3-[(1S,2S,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1S,2S,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID68724784
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name5-[3-[(1S,2S,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESN#C[C@H]1C[C@@H](O)[C@H](C#Cc2ccccc2)[C@H]1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C22H21NO3S/c23-14-16-13-20(24)19(11-9-15-5-2-1-3-6-15)18(16)8-4-7-17-10-12-21(27-17)22(25)26/h1-3,5-6,10,12,16,18-20,24H,4,7-8,13H2,(H,25,26)/t16-,18+,19-,20-/m1/s1
InChIKeyUDJNEXIKFLPQPN-GSEOLPGOSA-N
XLogP3.96
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.96
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,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1S,2S,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 68724784) is 5-[3-[(1S,2S,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1S,2S,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1S,2S,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is N#C[C@H]1C[C@@H](O)[C@H](C#Cc2ccccc2)[C@H]1CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[(1S,2S,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is UDJNEXIKFLPQPN-GSEOLPGOSA-N. The full InChI is InChI=1S/C22H21NO3S/c23-14-16-13-20(24)19(11-9-15-5-2-1-3-6-15)18(16)8-4-7-17-10-12-21(27-17)22(25)26/h1-3,5-6,10,12,16,18-20,24H,4,7-8,13H2,(H,25,26)/t16-,18+,19-,20-/m1/s1.
What are the key properties of 5-[3-[(1S,2S,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1S,2S,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 379.48 g/mol, XLogP of 3.96, 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,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68724784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).