4-[(1R,2S)-2-chlorocyclopentyl]-1-(1-ethylcyclobutyl)butan-1-ol;5-propylthiophene-2-carboxylic acid

C23H37ClO3S — CID 143860428

IUPAC4-[(1R,2S)-2-chlorocyclopentyl]-1-(1-ethylcyclobutyl)butan-1-ol;5-propylthiophene-2-carboxylic acid
SMILESCCC1(C(O)CCC[C@@H]2CCC[C@@H]2Cl)CCC1.CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C15H27ClO.C8H10O2S/c1-2-15(10-5-11-15)14(17)9-4-7-12-6-3-8-13(12)16;1-2-3-6-4-5-7(11-6)8(9)10/h12-14,17H,2-11H2,1H3;4-5H,2-3H2,1H3,(H,9,10)/t12-,13-,14?;/m0./s1
InChIKeyORQZCLRVAZUGKK-HLMYEFCQSA-N
MW429.07 g/mol
LogP6.90
Rot. Bonds9

About 4-[(1R,2S)-2-chlorocyclopentyl]-1-(1-ethylcyclobutyl)butan-1-ol;5-propylthiophene-2-carboxylic acid

4-[(1R,2S)-2-chlorocyclopentyl]-1-(1-ethylcyclobutyl)butan-1-ol;5-propylthiophene-2-carboxylic acid (PubChem CID 143860428) has the molecular formula C23H37ClO3S and a molecular weight of 429.07 g/mol. Its IUPAC name is 4-[(1R,2S)-2-chlorocyclopentyl]-1-(1-ethylcyclobutyl)butan-1-ol;5-propylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,2S)-2-chlorocyclopentyl]-1-(1-ethylcyclobutyl)butan-1-ol;5-propylthiophene-2-carboxylic acid
PubChem CID143860428
Molecular FormulaC23H37ClO3S
Molecular Weight429.07 g/mol
Exact Mass428.22
IUPAC Name4-[(1R,2S)-2-chlorocyclopentyl]-1-(1-ethylcyclobutyl)butan-1-ol;5-propylthiophene-2-carboxylic acid
SMILESCCC1(C(O)CCC[C@@H]2CCC[C@@H]2Cl)CCC1.CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C15H27ClO.C8H10O2S/c1-2-15(10-5-11-15)14(17)9-4-7-12-6-3-8-13(12)16;1-2-3-6-4-5-7(11-6)8(9)10/h12-14,17H,2-11H2,1H3;4-5H,2-3H2,1H3,(H,9,10)/t12-,13-,14?;/m0./s1
InChIKeyORQZCLRVAZUGKK-HLMYEFCQSA-N
XLogP6.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.07
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1R,2S)-2-chlorocyclopentyl]-1-(1-ethylcyclobutyl)butan-1-ol;5-propylthiophene-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 4-[(1R,2S)-2-chlorocyclopentyl]-1-(1-ethylcyclobutyl)butan-1-ol;5-propylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(1R,2S)-2-chlorocyclopentyl]-1-(1-ethylcyclobutyl)butan-1-ol;5-propylthiophene-2-carboxylic acid (CID 143860428) is 4-[(1R,2S)-2-chlorocyclopentyl]-1-(1-ethylcyclobutyl)butan-1-ol;5-propylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(1R,2S)-2-chlorocyclopentyl]-1-(1-ethylcyclobutyl)butan-1-ol;5-propylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(1R,2S)-2-chlorocyclopentyl]-1-(1-ethylcyclobutyl)butan-1-ol;5-propylthiophene-2-carboxylic acid is CCC1(C(O)CCC[C@@H]2CCC[C@@H]2Cl)CCC1.CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 4-[(1R,2S)-2-chlorocyclopentyl]-1-(1-ethylcyclobutyl)butan-1-ol;5-propylthiophene-2-carboxylic acid?
The InChIKey is ORQZCLRVAZUGKK-HLMYEFCQSA-N. The full InChI is InChI=1S/C15H27ClO.C8H10O2S/c1-2-15(10-5-11-15)14(17)9-4-7-12-6-3-8-13(12)16;1-2-3-6-4-5-7(11-6)8(9)10/h12-14,17H,2-11H2,1H3;4-5H,2-3H2,1H3,(H,9,10)/t12-,13-,14?;/m0./s1.
What are the key properties of 4-[(1R,2S)-2-chlorocyclopentyl]-1-(1-ethylcyclobutyl)butan-1-ol;5-propylthiophene-2-carboxylic acid?
4-[(1R,2S)-2-chlorocyclopentyl]-1-(1-ethylcyclobutyl)butan-1-ol;5-propylthiophene-2-carboxylic acid has a molecular weight of 429.07 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-chlorocyclopentyl]-1-(1-ethylcyclobutyl)butan-1-ol;5-propylthiophene-2-carboxylic acid is sourced from PubChem (CID 143860428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).