(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol

C22H22F2O5S — CID 137498497

IUPAC(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol
SMILESCOc1cc(O)c([C@@H]2O[C@H](CF)[C@@H](F)[C@H](O)[C@H]2O)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C22H22F2O5S/c1-28-16-9-15(25)14(22-21(27)20(26)19(24)17(10-23)29-22)8-12(16)7-13-6-11-4-2-3-5-18(11)30-13/h2-6,8-9,17,19-22,25-27H,7,10H2,1H3/t17-,19-,20+,21-,22+/m1/s1
InChIKeyZTEHQQGYMUCPGA-VOFPXKNKSA-N
MW436.48 g/mol
LogP3.68
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol

(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol (PubChem CID 137498497) has the molecular formula C22H22F2O5S and a molecular weight of 436.48 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol
PubChem CID137498497
Molecular FormulaC22H22F2O5S
Molecular Weight436.48 g/mol
Exact Mass436.12
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol
SMILESCOc1cc(O)c([C@@H]2O[C@H](CF)[C@@H](F)[C@H](O)[C@H]2O)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C22H22F2O5S/c1-28-16-9-15(25)14(22-21(27)20(26)19(24)17(10-23)29-22)8-12(16)7-13-6-11-4-2-3-5-18(11)30-13/h2-6,8-9,17,19-22,25-27H,7,10H2,1H3/t17-,19-,20+,21-,22+/m1/s1
InChIKeyZTEHQQGYMUCPGA-VOFPXKNKSA-N
XLogP3.68
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 146249897
(2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 163603305
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 78321494
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 161011440
(2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 23725182
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 90388145
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843436
(3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 90394882
2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123140129
4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol
CID 141409416
2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123535377
2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile
CID 123815334

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol (CID 137498497) is (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol is COc1cc(O)c([C@@H]2O[C@H](CF)[C@@H](F)[C@H](O)[C@H]2O)cc1Cc1cc2ccccc2s1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol?
The InChIKey is ZTEHQQGYMUCPGA-VOFPXKNKSA-N. The full InChI is InChI=1S/C22H22F2O5S/c1-28-16-9-15(25)14(22-21(27)20(26)19(24)17(10-23)29-22)8-12(16)7-13-6-11-4-2-3-5-18(11)30-13/h2-6,8-9,17,19-22,25-27H,7,10H2,1H3/t17-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol?
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol has a molecular weight of 436.48 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol is sourced from PubChem (CID 137498497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).