methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate

C26H34O4S — CID 25211110

IUPACmethyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCCCC[C@H](O)c1ccc([C@H]2C(=O)CCC2CCCc2ccc(C(=O)OC)s2)cc1
InChIInChI=1S/C26H34O4S/c1-3-4-5-9-22(27)18-10-12-20(13-11-18)25-19(14-16-23(25)28)7-6-8-21-15-17-24(31-21)26(29)30-2/h10-13,15,17,19,22,25,27H,3-9,14,16H2,1-2H3/t19?,22-,25-/m0/s1
InChIKeyWJAOXKIMMSZGNH-ZJSQPSORSA-N
MW442.62 g/mol
LogP6.23
Rot. Bonds11

About methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 25211110) has the molecular formula C26H34O4S and a molecular weight of 442.62 g/mol. Its IUPAC name is methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID25211110
Molecular FormulaC26H34O4S
Molecular Weight442.62 g/mol
Exact Mass442.22
IUPAC Namemethyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCCCC[C@H](O)c1ccc([C@H]2C(=O)CCC2CCCc2ccc(C(=O)OC)s2)cc1
InChIInChI=1S/C26H34O4S/c1-3-4-5-9-22(27)18-10-12-20(13-11-18)25-19(14-16-23(25)28)7-6-8-21-15-17-24(31-21)26(29)30-2/h10-13,15,17,19,22,25,27H,3-9,14,16H2,1-2H3/t19?,22-,25-/m0/s1
InChIKeyWJAOXKIMMSZGNH-ZJSQPSORSA-N
XLogP6.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
CID 143942260
methyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate
CID 129084193
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-[(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
5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59355130
5-[3-[(1S)-2-[4-(1,2-dihydroxyhexyl)phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carbaldehyde
CID 88953806
5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid
CID 59355131
methyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate
CID 67300867
(1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate
CID 143727954
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-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 129084305
propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 70660624

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate (CID 25211110) is methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate is CCCCC[C@H](O)c1ccc([C@H]2C(=O)CCC2CCCc2ccc(C(=O)OC)s2)cc1.
What is the InChIKey of methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is WJAOXKIMMSZGNH-ZJSQPSORSA-N. The full InChI is InChI=1S/C26H34O4S/c1-3-4-5-9-22(27)18-10-12-20(13-11-18)25-19(14-16-23(25)28)7-6-8-21-15-17-24(31-21)26(29)30-2/h10-13,15,17,19,22,25,27H,3-9,14,16H2,1-2H3/t19?,22-,25-/m0/s1.
What are the key properties of methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 442.62 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 25211110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).