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 Name | 5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid |
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| PubChem CID | 123902259 |
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| Molecular Formula | C24H27ClO4S |
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| Molecular Weight | 447.00 g/mol |
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| Exact Mass | 446.13 |
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| IUPAC Name | 5-[3-[5-chloro-3-hydroxy-2-[2-[3-(3-hydroxypropyl)phenyl]ethynyl]cyclopentyl]propyl]thiophene-2-carboxylic acid |
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| SMILES | O=C(O)c1ccc(CCCC2C(Cl)CC(O)C2C#Cc2cccc(CCCO)c2)s1 |
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| InChI | 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) |
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| InChIKey | XYTWIQSLLRKJRM-UHFFFAOYSA-N |
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| XLogP | 4.35 |
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| TPSA | 77.76 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 447.00 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'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-[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).