ethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate

C21H22FNO4S2 — CID 68693353

IUPACethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Sc2ccc(S(=O)(=O)CC)cc2)n2cc(F)ccc12
InChIInChI=1S/C21H22FNO4S2/c1-4-27-20(24)12-18-14(3)21(23-13-15(22)6-11-19(18)23)28-16-7-9-17(10-8-16)29(25,26)5-2/h6-11,13H,4-5,12H2,1-3H3
InChIKeyWJZZYPVQMMEJLL-UHFFFAOYSA-N
MW435.54 g/mol
LogP4.44
Rot. Bonds7

About ethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate

ethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate (PubChem CID 68693353) has the molecular formula C21H22FNO4S2 and a molecular weight of 435.54 g/mol. Its IUPAC name is ethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate
PubChem CID68693353
Molecular FormulaC21H22FNO4S2
Molecular Weight435.54 g/mol
Exact Mass435.10
IUPAC Nameethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Sc2ccc(S(=O)(=O)CC)cc2)n2cc(F)ccc12
InChIInChI=1S/C21H22FNO4S2/c1-4-27-20(24)12-18-14(3)21(23-13-15(22)6-11-19(18)23)28-16-7-9-17(10-8-16)29(25,26)5-2/h6-11,13H,4-5,12H2,1-3H3
InChIKeyWJZZYPVQMMEJLL-UHFFFAOYSA-N
XLogP4.44
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[6-fluoro-2-methyl-3-(4-pyridin-2-ylphenyl)sulfanylindolizin-1-yl]acetate
CID 68588241
ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate
CID 68588006
2-[3-(4-ethylsulfonylphenyl)sulfanyl-5-fluoro-2-methylindolizin-1-yl]acetic acid
CID 68719205
ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate
CID 69122919
ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 95050818
ethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
CID 66936503
ethyl 3-(4-ethylsulfonylphenyl)propanoate
CID 71283935
ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate
CID 68858700
ethyl 3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 3823010
ethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate
CID 58034229
ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate
CID 67485521
ethyl 2-(5-ethylsulfonyl-1H-indol-3-yl)acetate
CID 83984817

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate (CID 68693353) is ethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate is CCOC(=O)Cc1c(C)c(Sc2ccc(S(=O)(=O)CC)cc2)n2cc(F)ccc12.
What is the InChIKey of ethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate?
The InChIKey is WJZZYPVQMMEJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4S2/c1-4-27-20(24)12-18-14(3)21(23-13-15(22)6-11-19(18)23)28-16-7-9-17(10-8-16)29(25,26)5-2/h6-11,13H,4-5,12H2,1-3H3.
What are the key properties of ethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate?
ethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate has a molecular weight of 435.54 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate is sourced from PubChem (CID 68693353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).