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

C22H24O6S — CID 10070513

IUPAC(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C22H24O6S/c1-27-16-7-6-13(22-21(26)20(25)19(24)17(11-23)28-22)8-14(16)10-15-9-12-4-2-3-5-18(12)29-15/h2-9,17,19-26H,10-11H2,1H3/t17-,19-,20+,21-,22+/m1/s1
InChIKeyIHLRUYNBFMWRGJ-VOFPXKNKSA-N
MW416.50 g/mol
LogP2.02
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10070513) has the molecular formula C22H24O6S and a molecular weight of 416.50 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10070513
Molecular FormulaC22H24O6S
Molecular Weight416.50 g/mol
Exact Mass416.13
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C22H24O6S/c1-27-16-7-6-13(22-21(26)20(25)19(24)17(11-23)28-22)8-14(16)10-15-9-12-4-2-3-5-18(12)29-15/h2-9,17,19-26H,10-11H2,1H3/t17-,19-,20+,21-,22+/m1/s1
InChIKeyIHLRUYNBFMWRGJ-VOFPXKNKSA-N
XLogP2.02
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Ipragliflozin
CID 10453870
(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
5-{Hydroxy-[6-methoxy-2-(3,4,5-trimethoxy-phenyl)-benzo[b]thiophen-3-yl]-methyl}-2-methoxy-phenol
CID 10814652
(2R,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54597683
(2R,3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56673699
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-[(4-methoxyphenyl)methyl]-4-methylthiophen-2-yl]oxane-3,4,5-triol
CID 56673700
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol
CID 56677009
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]oxane-3,4,5-triol
CID 56680495
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol
CID 56683663
(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843469

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10070513) is (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-methoxyphenyl]-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-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1cc2ccccc2s1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is IHLRUYNBFMWRGJ-VOFPXKNKSA-N. The full InChI is InChI=1S/C22H24O6S/c1-27-16-7-6-13(22-21(26)20(25)19(24)17(11-23)28-22)8-14(16)10-15-9-12-4-2-3-5-18(12)29-15/h2-9,17,19-26H,10-11H2,1H3/t17-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 416.50 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10070513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).