methyl 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

C21H23Cl2FO4S — CID 59468155

IUPACmethyl 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](COc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2F)s1
InChIInChI=1S/C21H23Cl2FO4S/c1-27-21(26)20-6-5-15(29-20)3-2-4-16-17(19(25)10-18(16)24)11-28-14-8-12(22)7-13(23)9-14/h5-9,16-19,25H,2-4,10-11H2,1H3/t16-,17-,18-,19-/m1/s1
InChIKeyFESILVQCZKXEMS-NCXUSEDFSA-N
MW461.38 g/mol
LogP5.58
Rot. Bonds8

About methyl 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 59468155) has the molecular formula C21H23Cl2FO4S and a molecular weight of 461.38 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID59468155
Molecular FormulaC21H23Cl2FO4S
Molecular Weight461.38 g/mol
Exact Mass460.07
IUPAC Namemethyl 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](COc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2F)s1
InChIInChI=1S/C21H23Cl2FO4S/c1-27-21(26)20-6-5-15(29-20)3-2-4-16-17(19(25)10-18(16)24)11-28-14-8-12(22)7-13(23)9-14/h5-9,16-19,25H,2-4,10-11H2,1H3/t16-,17-,18-,19-/m1/s1
InChIKeyFESILVQCZKXEMS-NCXUSEDFSA-N
XLogP5.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.38
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 59468155) is methyl 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@@H]2[C@@H](COc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2F)s1.
What is the InChIKey of methyl 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is FESILVQCZKXEMS-NCXUSEDFSA-N. The full InChI is InChI=1S/C21H23Cl2FO4S/c1-27-21(26)20-6-5-15(29-20)3-2-4-16-17(19(25)10-18(16)24)11-28-14-8-12(22)7-13(23)9-14/h5-9,16-19,25H,2-4,10-11H2,1H3/t16-,17-,18-,19-/m1/s1.
What are the key properties of methyl 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 461.38 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 59468155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).