(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H21FO5S — CID 10453870

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IUPAC(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyAHFWIQIYAXSLBA-RQXATKFSSA-N
MW404.46 g/mol
LogP2.15
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10453870) has the molecular formula C21H21FO5S and a molecular weight of 404.46 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10453870
Molecular FormulaC21H21FO5S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyAHFWIQIYAXSLBA-RQXATKFSSA-N
XLogP2.15
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Canagliflozin
CID 24812758
(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10070513
(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10093626
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10341852
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10431214
(2S,3R,4R,5S,6R)-2-(3-(benzo[b]thiophen-2-ylmethyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 10452736
(2R,3S,4R,5R,6S)-2-(Hydroxymethyl)-6-(3-((5-(thiophen-3-yl)thiazol-2-yl)methyl)-4-(trifluoromethyl)phenyl)tetrahydro-2H-pyran-3,4,5-triol
CID 53325316
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-methylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol
CID 56659854
(2R,3R,4S,5S,6R)-2-[4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56673698
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methyl-5-(4-propylbenzyl)thiophen-2-yl)tetrahydro-2H-pyran-3,4,5-triol
CID 56673701
(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56683665
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843397

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10453870) is (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AHFWIQIYAXSLBA-RQXATKFSSA-N. The full InChI is InChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 404.46 g/mol, XLogP of 2.15, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10453870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).