1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone

C22H21F2NO3S — CID 4993392

IUPAC1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone
SMILESCc1c(CC(=O)N2CCOC(COc3cc(F)ccc3F)C2)sc2ccccc12
InChIInChI=1S/C22H21F2NO3S/c1-14-17-4-2-3-5-20(17)29-21(14)11-22(26)25-8-9-27-16(12-25)13-28-19-10-15(23)6-7-18(19)24/h2-7,10,16H,8-9,11-13H2,1H3
InChIKeyFWDHWSSSPUNEJO-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.34
Rot. Bonds5

About 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone

1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone (PubChem CID 4993392) has the molecular formula C22H21F2NO3S and a molecular weight of 417.48 g/mol. Its IUPAC name is 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone
PubChem CID4993392
Molecular FormulaC22H21F2NO3S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone
SMILESCc1c(CC(=O)N2CCOC(COc3cc(F)ccc3F)C2)sc2ccccc12
InChIInChI=1S/C22H21F2NO3S/c1-14-17-4-2-3-5-20(17)29-21(14)11-22(26)25-8-9-27-16(12-25)13-28-19-10-15(23)6-7-18(19)24/h2-7,10,16H,8-9,11-13H2,1H3
InChIKeyFWDHWSSSPUNEJO-UHFFFAOYSA-N
XLogP4.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone with MolForge

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Related Compounds

(5-bromothiophen-2-yl)-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]methanone
CID 3752460
[(2R)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-1-oxopropan-2-yl] N-phenylcarbamate
CID 74226383
1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one
CID 3700593
2-(4-chlorophenoxy)-1-[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 46041076
2-(2,6-difluorophenyl)-1-[(2S)-2-[(4-fluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 92757982
2-(2,6-difluorophenyl)-1-[2-[(4-fluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 46100170
1-[2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 46100107
1-[2-[(4-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 46100350
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one
CID 3758604
3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one
CID 3713766
(4-chlorophenyl)-[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]methanone
CID 46059327
1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3316326

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone (CID 4993392) is 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone is Cc1c(CC(=O)N2CCOC(COc3cc(F)ccc3F)C2)sc2ccccc12.
What is the InChIKey of 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone?
The InChIKey is FWDHWSSSPUNEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO3S/c1-14-17-4-2-3-5-20(17)29-21(14)11-22(26)25-8-9-27-16(12-25)13-28-19-10-15(23)6-7-18(19)24/h2-7,10,16H,8-9,11-13H2,1H3.
What are the key properties of 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone?
1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone has a molecular weight of 417.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 4993392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).