5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

C25H33ClO3S — CID 129084305

IUPAC5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc([C@H]2CCC(Cl)[C@@H]2CCCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C25H33ClO3S/c1-2-3-4-8-23(27)18-11-9-17(10-12-18)20-14-15-22(26)21(20)7-5-6-19-13-16-24(30-19)25(28)29/h9-13,16,20-23,27H,2-8,14-15H2,1H3,(H,28,29)/t20-,21-,22?,23?/m1/s1
InChIKeyAFTWDAOMGHVWRG-KBFCKHRLSA-N
MW449.06 g/mol
LogP7.18
Rot. Bonds11

About 5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 129084305) has the molecular formula C25H33ClO3S and a molecular weight of 449.06 g/mol. Its IUPAC name is 5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID129084305
Molecular FormulaC25H33ClO3S
Molecular Weight449.06 g/mol
Exact Mass448.18
IUPAC Name5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc([C@H]2CCC(Cl)[C@@H]2CCCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C25H33ClO3S/c1-2-3-4-8-23(27)18-11-9-17(10-12-18)20-14-15-22(26)21(20)7-5-6-19-13-16-24(30-19)25(28)29/h9-13,16,20-23,27H,2-8,14-15H2,1H3,(H,28,29)/t20-,21-,22?,23?/m1/s1
InChIKeyAFTWDAOMGHVWRG-KBFCKHRLSA-N
XLogP7.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.06
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid
CID 89328080
5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;propan-2-yl 5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 158763321
methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 68585208
5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid
CID 89187647
5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 24998432
5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59298761
5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59355164
5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59355130
5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 16725337
5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid
CID 59355131
5-[3-[(1S)-3-bromo-4-fluoro-2-[4-(1-hydroxypentyl)phenyl]cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 143727914
5-[3-[3-[4-(1-hydroxyhexyl)phenyl]-2,5-dioxoimidazolidin-4-yl]propyl]thiophene-2-carboxylic acid;methane
CID 159072984

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 129084305) is 5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is CCCCCC(O)c1ccc([C@H]2CCC(Cl)[C@@H]2CCCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is AFTWDAOMGHVWRG-KBFCKHRLSA-N. The full InChI is InChI=1S/C25H33ClO3S/c1-2-3-4-8-23(27)18-11-9-17(10-12-18)20-14-15-22(26)21(20)7-5-6-19-13-16-24(30-19)25(28)29/h9-13,16,20-23,27H,2-8,14-15H2,1H3,(H,28,29)/t20-,21-,22?,23?/m1/s1.
What are the key properties of 5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 449.06 g/mol, XLogP of 7.18, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 129084305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).