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

C20H21Cl2FO4S — CID 24969105

IUPAC5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@@H](COc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2F)s1
InChIInChI=1S/C20H21Cl2FO4S/c21-11-6-12(22)8-13(7-11)27-10-16-15(17(23)9-18(16)24)3-1-2-14-4-5-19(28-14)20(25)26/h4-8,15-18,24H,1-3,9-10H2,(H,25,26)/t15-,16-,17-,18-/m1/s1
InChIKeySHTYDMBFZWULTR-BRSBDYLESA-N
MW447.36 g/mol
LogP5.49
Rot. Bonds8

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

5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 24969105) has the molecular formula C20H21Cl2FO4S and a molecular weight of 447.36 g/mol. Its IUPAC name is 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID24969105
Molecular FormulaC20H21Cl2FO4S
Molecular Weight447.36 g/mol
Exact Mass446.05
IUPAC Name5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@@H](COc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2F)s1
InChIInChI=1S/C20H21Cl2FO4S/c21-11-6-12(22)8-13(7-11)27-10-16-15(17(23)9-18(16)24)3-1-2-14-4-5-19(28-14)20(25)26/h4-8,15-18,24H,1-3,9-10H2,(H,25,26)/t15-,16-,17-,18-/m1/s1
InChIKeySHTYDMBFZWULTR-BRSBDYLESA-N
XLogP5.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 24969105) is 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(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 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is SHTYDMBFZWULTR-BRSBDYLESA-N. The full InChI is InChI=1S/C20H21Cl2FO4S/c21-11-6-12(22)8-13(7-11)27-10-16-15(17(23)9-18(16)24)3-1-2-14-4-5-19(28-14)20(25)26/h4-8,15-18,24H,1-3,9-10H2,(H,25,26)/t15-,16-,17-,18-/m1/s1.
What are the key properties of 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 447.36 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2S,3R,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 24969105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).