5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid

C22H23ClO3S — CID 87351764

IUPAC5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@H](C=C=Cc3ccccc3)[C@H](O)C[C@@H]2Cl)s1
InChIInChI=1S/C22H23ClO3S/c23-19-14-20(24)18(11-4-8-15-6-2-1-3-7-15)17(19)10-5-9-16-12-13-21(27-16)22(25)26/h1-3,6-8,11-13,17-20,24H,5,9-10,14H2,(H,25,26)/t4?,17-,18+,19+,20-/m1/s1
InChIKeyOVVPYCSYASOJOY-IHSCMZKBSA-N
MW402.94 g/mol
LogP5.24
Rot. Bonds7

About 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 87351764) has the molecular formula C22H23ClO3S and a molecular weight of 402.94 g/mol. Its IUPAC name is 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID87351764
Molecular FormulaC22H23ClO3S
Molecular Weight402.94 g/mol
Exact Mass402.11
IUPAC Name5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@H](C=C=Cc3ccccc3)[C@H](O)C[C@@H]2Cl)s1
InChIInChI=1S/C22H23ClO3S/c23-19-14-20(24)18(11-4-8-15-6-2-1-3-7-15)17(19)10-5-9-16-12-13-21(27-16)22(25)26/h1-3,6-8,11-13,17-20,24H,5,9-10,14H2,(H,25,26)/t4?,17-,18+,19+,20-/m1/s1
InChIKeyOVVPYCSYASOJOY-IHSCMZKBSA-N
XLogP5.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.94
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 87351764) is 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCC[C@@H]2[C@H](C=C=Cc3ccccc3)[C@H](O)C[C@@H]2Cl)s1.
What is the InChIKey of 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is OVVPYCSYASOJOY-IHSCMZKBSA-N. The full InChI is InChI=1S/C22H23ClO3S/c23-19-14-20(24)18(11-4-8-15-6-2-1-3-7-15)17(19)10-5-9-16-12-13-21(27-16)22(25)26/h1-3,6-8,11-13,17-20,24H,5,9-10,14H2,(H,25,26)/t4?,17-,18+,19+,20-/m1/s1.
What are the key properties of 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 402.94 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 87351764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).