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

C22H21F3O5S — CID 123140129

IUPAC2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1CC(O)C(O)C(c2cc(Cc3cc4ccccc4s3)c(C(F)(F)F)cc2O)O1
InChIInChI=1S/C22H21F3O5S/c23-22(24,25)16-9-17(27)15(21-20(29)18(28)8-13(10-26)30-21)7-12(16)6-14-5-11-3-1-2-4-19(11)31-14/h1-5,7,9,13,18,20-21,26-29H,6,8,10H2
InChIKeyMHLGQIKASTYZOJ-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.76
Rot. Bonds4

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

2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 123140129) has the molecular formula C22H21F3O5S and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID123140129
Molecular FormulaC22H21F3O5S
Molecular Weight454.47 g/mol
Exact Mass454.11
IUPAC Name2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1CC(O)C(O)C(c2cc(Cc3cc4ccccc4s3)c(C(F)(F)F)cc2O)O1
InChIInChI=1S/C22H21F3O5S/c23-22(24,25)16-9-17(27)15(21-20(29)18(28)8-13(10-26)30-21)7-12(16)6-14-5-11-3-1-2-4-19(11)31-14/h1-5,7,9,13,18,20-21,26-29H,6,8,10H2
InChIKeyMHLGQIKASTYZOJ-UHFFFAOYSA-N
XLogP3.76
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol (CID 123140129) is 2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol is OCC1CC(O)C(O)C(c2cc(Cc3cc4ccccc4s3)c(C(F)(F)F)cc2O)O1.
What is the InChIKey of 2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is MHLGQIKASTYZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O5S/c23-22(24,25)16-9-17(27)15(21-20(29)18(28)8-13(10-26)30-21)7-12(16)6-14-5-11-3-1-2-4-19(11)31-14/h1-5,7,9,13,18,20-21,26-29H,6,8,10H2.
What are the key properties of 2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 454.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 123140129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).