5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

C24H27ClO4S — CID 123902259

IUPAC5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCC2C(Cl)CC(O)C2C#Cc2cccc(CCCO)c2)s1
InChIInChI=1S/C24H27ClO4S/c25-21-15-22(27)20(11-9-17-5-1-4-16(14-17)6-3-13-26)19(21)8-2-7-18-10-12-23(30-18)24(28)29/h1,4-5,10,12,14,19-22,26-27H,2-3,6-8,13,15H2,(H,28,29)
InChIKeyXYTWIQSLLRKJRM-UHFFFAOYSA-N
MW447.00 g/mol
LogP4.35
Rot. Bonds8

About 5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 123902259) has the molecular formula C24H27ClO4S and a molecular weight of 447.00 g/mol. Its IUPAC name is 5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID123902259
Molecular FormulaC24H27ClO4S
Molecular Weight447.00 g/mol
Exact Mass446.13
IUPAC Name5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCC2C(Cl)CC(O)C2C#Cc2cccc(CCCO)c2)s1
InChIInChI=1S/C24H27ClO4S/c25-21-15-22(27)20(11-9-17-5-1-4-16(14-17)6-3-13-26)19(21)8-2-7-18-10-12-23(30-18)24(28)29/h1,4-5,10,12,14,19-22,26-27H,2-3,6-8,13,15H2,(H,28,29)
InChIKeyXYTWIQSLLRKJRM-UHFFFAOYSA-N
XLogP4.35
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 58184485
5-[3-[(1R,2S,3R,5R)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 129159606
5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 126685133
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-[(1S,2S,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 68724784
methyl 5-[3-[(1R,2S,3R,5S)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
CID 126685136
5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 75039393
5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 74375988
5-[3-[(1S,2S)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 58184415
5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 173487594
5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 87351764
5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 25153292

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 123902259) is 5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCC2C(Cl)CC(O)C2C#Cc2cccc(CCCO)c2)s1.
What is the InChIKey of 5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is XYTWIQSLLRKJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClO4S/c25-21-15-22(27)20(11-9-17-5-1-4-16(14-17)6-3-13-26)19(21)8-2-7-18-10-12-23(30-18)24(28)29/h1,4-5,10,12,14,19-22,26-27H,2-3,6-8,13,15H2,(H,28,29).
What are the key properties of 5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 447.00 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 123902259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).