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

C22H23BrO4S — CID 123954424

IUPAC2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCc1cc(Br)c(C2OC(CO)CC(O)C2O)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C22H23BrO4S/c1-12-6-18(23)17(22-21(26)19(25)10-15(11-24)27-22)9-14(12)8-16-7-13-4-2-3-5-20(13)28-16/h2-7,9,15,19,21-22,24-26H,8,10-11H2,1H3
InChIKeyVVRBLBIUXNUKQL-UHFFFAOYSA-N
MW463.39 g/mol
LogP4.11
Rot. Bonds4

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

2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 123954424) has the molecular formula C22H23BrO4S and a molecular weight of 463.39 g/mol. Its IUPAC name is 2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID123954424
Molecular FormulaC22H23BrO4S
Molecular Weight463.39 g/mol
Exact Mass462.05
IUPAC Name2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCc1cc(Br)c(C2OC(CO)CC(O)C2O)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C22H23BrO4S/c1-12-6-18(23)17(22-21(26)19(25)10-15(11-24)27-22)9-14(12)8-16-7-13-4-2-3-5-20(13)28-16/h2-7,9,15,19,21-22,24-26H,8,10-11H2,1H3
InChIKeyVVRBLBIUXNUKQL-UHFFFAOYSA-N
XLogP4.11
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 90388145
2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123535377
(3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 90394882
(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-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
[4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate
CID 123713381
[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-ethyloxan-4-yl] acetate;[(2S,3R,4S,6R)-3-acetyloxy-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-ethyloxan-4-yl] acetate;(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-methyl-2-(2H-pyrrol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol;1H-pyrazol-5-ylboronic acid
CID 158671994
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol
CID 118457936
2-(3-bromo-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4-diol
CID 123185594
(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-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol (CID 123954424) is 2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol is Cc1cc(Br)c(C2OC(CO)CC(O)C2O)cc1Cc1cc2ccccc2s1.
What is the InChIKey of 2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is VVRBLBIUXNUKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrO4S/c1-12-6-18(23)17(22-21(26)19(25)10-15(11-24)27-22)9-14(12)8-16-7-13-4-2-3-5-20(13)28-16/h2-7,9,15,19,21-22,24-26H,8,10-11H2,1H3.
What are the key properties of 2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 463.39 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 123954424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).