4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

C23H24O4S — CID 70498062

IUPAC4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
SMILESO=C(/C=C/[C@@H]1[C@@H]2CCC(O2)[C@H]1CCc1ccc(C(=O)O)cc1)Cc1ccsc1
InChIInChI=1S/C23H24O4S/c24-18(13-16-11-12-28-14-16)6-8-20-19(21-9-10-22(20)27-21)7-3-15-1-4-17(5-2-15)23(25)26/h1-2,4-6,8,11-12,14,19-22H,3,7,9-10,13H2,(H,25,26)/b8-6+/t19-,20-,21?,22-/m0/s1
InChIKeyLRJLMKACVJJGOK-CPIHBSQCSA-N
MW396.51 g/mol
LogP4.54
Rot. Bonds8

About 4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (PubChem CID 70498062) has the molecular formula C23H24O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
PubChem CID70498062
Molecular FormulaC23H24O4S
Molecular Weight396.51 g/mol
Exact Mass396.14
IUPAC Name4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
SMILESO=C(/C=C/[C@@H]1[C@@H]2CCC(O2)[C@H]1CCc1ccc(C(=O)O)cc1)Cc1ccsc1
InChIInChI=1S/C23H24O4S/c24-18(13-16-11-12-28-14-16)6-8-20-19(21-9-10-22(20)27-21)7-3-15-1-4-17(5-2-15)23(25)26/h1-2,4-6,8,11-12,14,19-22H,3,7,9-10,13H2,(H,25,26)/b8-6+/t19-,20-,21?,22-/m0/s1
InChIKeyLRJLMKACVJJGOK-CPIHBSQCSA-N
XLogP4.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70498299
7-[(1R,2S,3S,4S)-3-(3-oxo-4-thiophen-3-ylbut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56632362
(Z)-7-[(1R,2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70469368
4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70497258
4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70497646
4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70514891
4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70514578
4-[2-(oxan-4-yl)ethyl]benzoic acid
CID 134814520
4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 61434422
3-(2-cyclopropylethyl)thiophene
CID 159324839
4-cyclopentyl-1-thiophen-3-ylbutan-2-one
CID 61055455
4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid
CID 122033177

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (CID 70498062) is 4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is O=C(/C=C/[C@@H]1[C@@H]2CCC(O2)[C@H]1CCc1ccc(C(=O)O)cc1)Cc1ccsc1.
What is the InChIKey of 4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The InChIKey is LRJLMKACVJJGOK-CPIHBSQCSA-N. The full InChI is InChI=1S/C23H24O4S/c24-18(13-16-11-12-28-14-16)6-8-20-19(21-9-10-22(20)27-21)7-3-15-1-4-17(5-2-15)23(25)26/h1-2,4-6,8,11-12,14,19-22H,3,7,9-10,13H2,(H,25,26)/b8-6+/t19-,20-,21?,22-/m0/s1.
What are the key properties of 4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid has a molecular weight of 396.51 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 70498062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).