2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol

C24H28O5S — CID 123535377

IUPAC2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1c(C2OC(CO)CC(O)C2O)cc(Cc2cc3ccccc3s2)c(C)c1C
InChIInChI=1S/C24H28O5S/c1-13-14(2)23(28-3)19(24-22(27)20(26)11-17(12-25)29-24)10-16(13)9-18-8-15-6-4-5-7-21(15)30-18/h4-8,10,17,20,22,24-27H,9,11-12H2,1-3H3
InChIKeyLXWYPIOMUALGCP-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.66
Rot. Bonds5

About 2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol

2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 123535377) has the molecular formula C24H28O5S and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID123535377
Molecular FormulaC24H28O5S
Molecular Weight428.55 g/mol
Exact Mass428.17
IUPAC Name2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1c(C2OC(CO)CC(O)C2O)cc(Cc2cc3ccccc3s2)c(C)c1C
InChIInChI=1S/C24H28O5S/c1-13-14(2)23(28-3)19(24-22(27)20(26)11-17(12-25)29-24)10-16(13)9-18-8-15-6-4-5-7-21(15)30-18/h4-8,10,17,20,22,24-27H,9,11-12H2,1-3H3
InChIKeyLXWYPIOMUALGCP-UHFFFAOYSA-N
XLogP3.66
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123954424
(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-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123140129
2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile
CID 123815334
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol
CID 118457936
(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
(3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 118696561
(2S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)-3-methylideneoxan-4-ol
CID 146358827
(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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol (CID 123535377) is 2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol is COc1c(C2OC(CO)CC(O)C2O)cc(Cc2cc3ccccc3s2)c(C)c1C.
What is the InChIKey of 2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is LXWYPIOMUALGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5S/c1-13-14(2)23(28-3)19(24-22(27)20(26)11-17(12-25)29-24)10-16(13)9-18-8-15-6-4-5-7-21(15)30-18/h4-8,10,17,20,22,24-27H,9,11-12H2,1-3H3.
What are the key properties of 2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 428.55 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 123535377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).