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

C21H21FO2S — CID 118457998

IUPAC2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-ol
SMILESCC1CC(O)CC(c2ccc(F)c(Cc3cc4ccccc4s3)c2)O1
InChIInChI=1S/C21H21FO2S/c1-13-8-17(23)12-20(24-13)14-6-7-19(22)16(9-14)11-18-10-15-4-2-3-5-21(15)25-18/h2-7,9-10,13,17,20,23H,8,11-12H2,1H3
InChIKeyFPCOHNWFWSGKJZ-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.23
Rot. Bonds3

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

2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-ol (PubChem CID 118457998) has the molecular formula C21H21FO2S and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-ol.

Molecular Properties

Compound Name2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-ol
PubChem CID118457998
Molecular FormulaC21H21FO2S
Molecular Weight356.46 g/mol
Exact Mass356.12
IUPAC Name2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-ol
SMILESCC1CC(O)CC(c2ccc(F)c(Cc3cc4ccccc4s3)c2)O1
InChIInChI=1S/C21H21FO2S/c1-13-8-17(23)12-20(24-13)14-6-7-19(22)16(9-14)11-18-10-15-4-2-3-5-21(15)25-18/h2-7,9-10,13,17,20,23H,8,11-12H2,1H3
InChIKeyFPCOHNWFWSGKJZ-UHFFFAOYSA-N
XLogP5.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Canagliflozin
CID 24812758
Ipragliflozin
CID 10453870
(2S,3R,4R,5S,6R)-2-(3-(benzo[b]thiophen-2-ylmethyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 10452736
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843616
Pinacol 5-benzyloxymethylbenzo[b]thiophen-2-ylboronate
CID 23655485
Canagliflozin Impurity 143
CID 73265326
2-[3-(1-Benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24994854
epi-Canagliflozin
CID 74323022
1-(1-Benzothiophen-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanol
CID 134833304
(1xi)-1,5-Anhydro-1-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-D-glucitol
CID 54591642
Jnj 24831754zae; jnj 28431754; jnj 28431754aaa; TA 7284
CID 66576978
Canagliflozin monohydrate
CID 66653479

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-ol?
The IUPAC name of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-ol (CID 118457998) is 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-ol.
What is the SMILES notation for 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-ol?
The canonical SMILES for 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-ol is CC1CC(O)CC(c2ccc(F)c(Cc3cc4ccccc4s3)c2)O1.
What is the InChIKey of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-ol?
The InChIKey is FPCOHNWFWSGKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO2S/c1-13-8-17(23)12-20(24-13)14-6-7-19(22)16(9-14)11-18-10-15-4-2-3-5-21(15)25-18/h2-7,9-10,13,17,20,23H,8,11-12H2,1H3.
What are the key properties of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-ol?
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-ol has a molecular weight of 356.46 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-ol is sourced from PubChem (CID 118457998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).