5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

C22H25ClO3S — CID 25153292

IUPAC5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCc1cccc(/C=C/[C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](Cl)C[C@H]2O)c1
InChIInChI=1S/C22H25ClO3S/c1-14-4-2-5-15(12-14)8-10-18-17(19(23)13-20(18)24)7-3-6-16-9-11-21(27-16)22(25)26/h2,4-5,8-12,17-20,24H,3,6-7,13H2,1H3,(H,25,26)/b10-8+/t17-,18-,19-,20-/m1/s1
InChIKeyQNFADXKJITUROP-OTVTUFAXSA-N
MW404.96 g/mol
LogP5.40
Rot. Bonds7

About 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 25153292) has the molecular formula C22H25ClO3S and a molecular weight of 404.96 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID25153292
Molecular FormulaC22H25ClO3S
Molecular Weight404.96 g/mol
Exact Mass404.12
IUPAC Name5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCc1cccc(/C=C/[C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](Cl)C[C@H]2O)c1
InChIInChI=1S/C22H25ClO3S/c1-14-4-2-5-15(12-14)8-10-18-17(19(23)13-20(18)24)7-3-6-16-9-11-21(27-16)22(25)26/h2,4-5,8-12,17-20,24H,3,6-7,13H2,1H3,(H,25,26)/b10-8+/t17-,18-,19-,20-/m1/s1
InChIKeyQNFADXKJITUROP-OTVTUFAXSA-N
XLogP5.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.96
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 25153292) is 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is Cc1cccc(/C=C/[C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](Cl)C[C@H]2O)c1.
What is the InChIKey of 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is QNFADXKJITUROP-OTVTUFAXSA-N. The full InChI is InChI=1S/C22H25ClO3S/c1-14-4-2-5-15(12-14)8-10-18-17(19(23)13-20(18)24)7-3-6-16-9-11-21(27-16)22(25)26/h2,4-5,8-12,17-20,24H,3,6-7,13H2,1H3,(H,25,26)/b10-8+/t17-,18-,19-,20-/m1/s1.
What are the key properties of 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 404.96 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25153292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).