2-[3-(1-Benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxane

C22H23FOS — CID 118457953

IUPAC2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxane
SMILESCC1CCC(OC1C2=CC(=C(C=C2)F)CC3=CC4=CC=CC=C4S3)C
InChIInChI=1S/C22H23FOS/c1-14-7-8-15(2)24-22(14)17-9-10-20(23)18(11-17)13-19-12-16-5-3-4-6-21(16)25-19/h3-6,9-12,14-15,22H,7-8,13H2,1-2H3
InChIKeyOEDKGYPZXMOXGE-UHFFFAOYSA-N
MW354.50 g/mol
LogP6.40
Rot. Bonds3

About 2-[3-(1-Benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxane

2-[3-(1-Benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxane (PubChem CID 118457953) has the molecular formula C22H23FOS and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxane.

Molecular Properties

Compound Name2-[3-(1-Benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxane
PubChem CID118457953
Molecular FormulaC22H23FOS
Molecular Weight354.50 g/mol
Exact Mass354.15
IUPAC Name2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxane
SMILESCC1CCC(OC1C2=CC(=C(C=C2)F)CC3=CC4=CC=CC=C4S3)C
InChIInChI=1S/C22H23FOS/c1-14-7-8-15(2)24-22(14)17-9-10-20(23)18(11-17)13-19-12-16-5-3-4-6-21(16)25-19/h3-6,9-12,14-15,22H,7-8,13H2,1-2H3
InChIKeyOEDKGYPZXMOXGE-UHFFFAOYSA-N
XLogP6.40
TPSA37.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity444

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-[3-(1-Benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24994854
(1S)-1,5-Anhydro-1-C-[3-(benzo[b]thien-2-ylmethyl)-4-fluorophenyl]-D-glucitol 2,3,4,6-tetraacetate
CID 68587601
Methyl 1-C-[3-(benzo[b]thien-2-ylmethyl)-4-fluorophenyl]-alpha-D-glucopyranoside
CID 68587726
Methyl 2,3,4,6-tetra-o-acetyl-1-c-[3-(1-benzothien-2-ylmethyl)-4-fluorophenyl]-alpha-glucopyranoside
CID 68588258
3-[(S)-(4-fluorophenyl)-methoxymethyl]-1-benzothiophene
CID 102267086
4-[2-(2,4-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dihydro-2H-pyran
CID 122209222
5-Methoxymethylbenzo[b]thiophene
CID 13922907
2-(Methoxymethyl)benzo(b)thiophene
CID 23080900

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-Benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxane?
The IUPAC name of 2-[3-(1-Benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxane (CID 118457953) is 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxane.
What is the SMILES notation for 2-[3-(1-Benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxane?
The canonical SMILES for 2-[3-(1-Benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxane is CC1CCC(OC1C2=CC(=C(C=C2)F)CC3=CC4=CC=CC=C4S3)C.
What is the InChIKey of 2-[3-(1-Benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxane?
The InChIKey is OEDKGYPZXMOXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FOS/c1-14-7-8-15(2)24-22(14)17-9-10-20(23)18(11-17)13-19-12-16-5-3-4-6-21(16)25-19/h3-6,9-12,14-15,22H,7-8,13H2,1-2H3.
What are the key properties of 2-[3-(1-Benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxane?
2-[3-(1-Benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxane has a molecular weight of 354.50 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 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]-3,6-dimethyloxane is sourced from PubChem (CID 118457953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).