2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol

C22H23FO3S — CID 118457936

IUPAC2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol
SMILESCC1C(O)CC(CO)OC1c1ccc(F)c(Cc2cc3ccccc3s2)c1
InChIInChI=1S/C22H23FO3S/c1-13-20(25)11-17(12-24)26-22(13)15-6-7-19(23)16(8-15)10-18-9-14-4-2-3-5-21(14)27-18/h2-9,13,17,20,22,24-25H,10-12H2,1H3
InChIKeyUGTOWEQSAQGJFG-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.45
Rot. Bonds4

About 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol

2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol (PubChem CID 118457936) has the molecular formula C22H23FO3S and a molecular weight of 386.49 g/mol. Its IUPAC name is 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol.

Molecular Properties

Compound Name2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol
PubChem CID118457936
Molecular FormulaC22H23FO3S
Molecular Weight386.49 g/mol
Exact Mass386.14
IUPAC Name2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol
SMILESCC1C(O)CC(CO)OC1c1ccc(F)c(Cc2cc3ccccc3s2)c1
InChIInChI=1S/C22H23FO3S/c1-13-20(25)11-17(12-24)26-22(13)15-6-7-19(23)16(8-15)10-18-9-14-4-2-3-5-21(14)27-18/h2-9,13,17,20,22,24-25H,10-12H2,1H3
InChIKeyUGTOWEQSAQGJFG-UHFFFAOYSA-N
XLogP4.45
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 126639321
(2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol
CID 118973870
(5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 174020793
(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-hydroxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123140129
(3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 118696561
(2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one
CID 118973868
(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-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123954424
(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-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123535377

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol?
The IUPAC name of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol (CID 118457936) is 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol.
What is the SMILES notation for 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol?
The canonical SMILES for 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol is CC1C(O)CC(CO)OC1c1ccc(F)c(Cc2cc3ccccc3s2)c1.
What is the InChIKey of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol?
The InChIKey is UGTOWEQSAQGJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO3S/c1-13-20(25)11-17(12-24)26-22(13)15-6-7-19(23)16(8-15)10-18-9-14-4-2-3-5-21(14)27-18/h2-9,13,17,20,22,24-25H,10-12H2,1H3.
What are the key properties of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol?
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol has a molecular weight of 386.49 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol is sourced from PubChem (CID 118457936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).