2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-carboxylic acid

C25H34O5S — CID 71039743

IUPAC2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-carboxylic acid
SMILESCCCCC(O)C(O)c1ccc(C2C(=O)CC[C@@H]2CCCC2CC=C(C(=O)O)S2)cc1
InChIInChI=1S/C25H34O5S/c1-2-3-7-21(27)24(28)18-10-8-17(9-11-18)23-16(12-14-20(23)26)5-4-6-19-13-15-22(31-19)25(29)30/h8-11,15-16,19,21,23-24,27-28H,2-7,12-14H2,1H3,(H,29,30)/t16-,19?,21?,23?,24?/m0/s1
InChIKeyVYBHIZSHGMRNSE-JDWWTUDUSA-N
MW446.61 g/mol
LogP4.98
Rot. Bonds11

About 2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-carboxylic acid

2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-carboxylic acid (PubChem CID 71039743) has the molecular formula C25H34O5S and a molecular weight of 446.61 g/mol. Its IUPAC name is 2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-carboxylic acid
PubChem CID71039743
Molecular FormulaC25H34O5S
Molecular Weight446.61 g/mol
Exact Mass446.21
IUPAC Name2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-carboxylic acid
SMILESCCCCC(O)C(O)c1ccc(C2C(=O)CC[C@@H]2CCCC2CC=C(C(=O)O)S2)cc1
InChIInChI=1S/C25H34O5S/c1-2-3-7-21(27)24(28)18-10-8-17(9-11-18)23-16(12-14-20(23)26)5-4-6-19-13-15-22(31-19)25(29)30/h8-11,15-16,19,21,23-24,27-28H,2-7,12-14H2,1H3,(H,29,30)/t16-,19?,21?,23?,24?/m0/s1
InChIKeyVYBHIZSHGMRNSE-JDWWTUDUSA-N
XLogP4.98
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-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

Related Compounds

5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde
CID 88953806
methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
CID 25211110
3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one
CID 91179370
5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid
CID 59355131
trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one
CID 134968216
5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid;methyl 5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(2S)-3-isocyano-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(2S)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(2S)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-(trifluoromethylsulfonyloxy)cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate
CID 159523787
methyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
CID 143942260
5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59355130
5-[3-[(1S)-3-bromo-4-fluoro-2-[4-(1-hydroxypentyl)phenyl]cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 143727914
methyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate
CID 58316643
7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane
CID 159817119
(3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid
CID 44552578

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-carboxylic acid?
The IUPAC name of 2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-carboxylic acid (CID 71039743) is 2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-carboxylic acid?
The canonical SMILES for 2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-carboxylic acid is CCCCC(O)C(O)c1ccc(C2C(=O)CC[C@@H]2CCCC2CC=C(C(=O)O)S2)cc1.
What is the InChIKey of 2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-carboxylic acid?
The InChIKey is VYBHIZSHGMRNSE-JDWWTUDUSA-N. The full InChI is InChI=1S/C25H34O5S/c1-2-3-7-21(27)24(28)18-10-8-17(9-11-18)23-16(12-14-20(23)26)5-4-6-19-13-15-22(31-19)25(29)30/h8-11,15-16,19,21,23-24,27-28H,2-7,12-14H2,1H3,(H,29,30)/t16-,19?,21?,23?,24?/m0/s1.
What are the key properties of 2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-carboxylic acid?
2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-carboxylic acid has a molecular weight of 446.61 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]-2,3-dihydrothiophene-5-carboxylic acid is sourced from PubChem (CID 71039743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).