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

C22H24O6S — CID 163603305

IUPAC(2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@@H]2O)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C22H24O6S/c1-27-19-10-17(24)16(22-21(26)18(25)9-14(11-23)28-22)8-13(19)7-15-6-12-4-2-3-5-20(12)29-15/h2-6,8,10,14,18,21-26H,7,9,11H2,1H3/t14-,18-,21-,22-/m0/s1
InChIKeyGZOVSTLQAQCNAJ-ILZGGGOTSA-N
MW416.50 g/mol
LogP2.75
Rot. Bonds5

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

(2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 163603305) has the molecular formula C22H24O6S and a molecular weight of 416.50 g/mol. Its IUPAC name is (2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID163603305
Molecular FormulaC22H24O6S
Molecular Weight416.50 g/mol
Exact Mass416.13
IUPAC Name(2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@@H]2O)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C22H24O6S/c1-27-19-10-17(24)16(22-21(26)18(25)9-14(11-23)28-22)8-13(19)7-15-6-12-4-2-3-5-20(12)29-15/h2-6,8,10,14,18,21-26H,7,9,11H2,1H3/t14-,18-,21-,22-/m0/s1
InChIKeyGZOVSTLQAQCNAJ-ILZGGGOTSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 78321494
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 90388145
(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-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
2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123140129
(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
2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123954424
(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
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol
CID 118457936
(3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 118696561
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol (CID 163603305) is (2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol is COc1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@@H]2O)cc1Cc1cc2ccccc2s1.
What is the InChIKey of (2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is GZOVSTLQAQCNAJ-ILZGGGOTSA-N. The full InChI is InChI=1S/C22H24O6S/c1-27-19-10-17(24)16(22-21(26)18(25)9-14(11-23)28-22)8-13(19)7-15-6-12-4-2-3-5-20(12)29-15/h2-6,8,10,14,18,21-26H,7,9,11H2,1H3/t14-,18-,21-,22-/m0/s1.
What are the key properties of (2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
(2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 416.50 g/mol, XLogP of 2.75, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 163603305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).