5-[3-[(1R,2R,3R)-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid

C21H20F2O4S — CID 58184494

IUPAC5-[3-[(1R,2R,3R)-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@H]2C(=O)C[C@@H](O)[C@@H]2/C=C/c2cc(F)cc(F)c2)s1
InChIInChI=1S/C21H20F2O4S/c22-13-8-12(9-14(23)10-13)4-6-17-16(18(24)11-19(17)25)3-1-2-15-5-7-20(28-15)21(26)27/h4-10,16-17,19,25H,1-3,11H2,(H,26,27)/b6-4+/t16-,17-,19-/m1/s1
InChIKeyGLEIPIPCDJGVMW-MXQRUOANSA-N
MW406.45 g/mol
LogP4.33
Rot. Bonds7

About 5-[3-[(1R,2R,3R)-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2R,3R)-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 58184494) has the molecular formula C21H20F2O4S and a molecular weight of 406.45 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R)-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2R,3R)-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID58184494
Molecular FormulaC21H20F2O4S
Molecular Weight406.45 g/mol
Exact Mass406.11
IUPAC Name5-[3-[(1R,2R,3R)-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@H]2C(=O)C[C@@H](O)[C@@H]2/C=C/c2cc(F)cc(F)c2)s1
InChIInChI=1S/C21H20F2O4S/c22-13-8-12(9-14(23)10-13)4-6-17-16(18(24)11-19(17)25)3-1-2-15-5-7-20(28-15)21(26)27/h4-10,16-17,19,25H,1-3,11H2,(H,26,27)/b6-4+/t16-,17-,19-/m1/s1
InChIKeyGLEIPIPCDJGVMW-MXQRUOANSA-N
XLogP4.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2R,3R)-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2R,3R)-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid (CID 58184494) is 5-[3-[(1R,2R,3R)-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2R,3R)-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2R,3R)-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCC[C@H]2C(=O)C[C@@H](O)[C@@H]2/C=C/c2cc(F)cc(F)c2)s1.
What is the InChIKey of 5-[3-[(1R,2R,3R)-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is GLEIPIPCDJGVMW-MXQRUOANSA-N. The full InChI is InChI=1S/C21H20F2O4S/c22-13-8-12(9-14(23)10-13)4-6-17-16(18(24)11-19(17)25)3-1-2-15-5-7-20(28-15)21(26)27/h4-10,16-17,19,25H,1-3,11H2,(H,26,27)/b6-4+/t16-,17-,19-/m1/s1.
What are the key properties of 5-[3-[(1R,2R,3R)-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2R,3R)-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 406.45 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2R,3R)-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58184494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).