ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate

C20H21NO4S2 — CID 69122919

IUPACethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Sc2ccc(S(C)(=O)=O)cc2)c2ccccn12
InChIInChI=1S/C20H21NO4S2/c1-4-25-19(22)13-18-14(2)20(17-7-5-6-12-21(17)18)26-15-8-10-16(11-9-15)27(3,23)24/h5-12H,4,13H2,1-3H3
InChIKeyICQXFBSQWPQAQA-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.91
Rot. Bonds6

About ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate

ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate (PubChem CID 69122919) has the molecular formula C20H21NO4S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate
PubChem CID69122919
Molecular FormulaC20H21NO4S2
Molecular Weight403.53 g/mol
Exact Mass403.09
IUPAC Nameethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Sc2ccc(S(C)(=O)=O)cc2)c2ccccn12
InChIInChI=1S/C20H21NO4S2/c1-4-25-19(22)13-18-14(2)20(17-7-5-6-12-21(17)18)26-15-8-10-16(11-9-15)27(3,23)24/h5-12H,4,13H2,1-3H3
InChIKeyICQXFBSQWPQAQA-UHFFFAOYSA-N
XLogP3.91
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate?
The IUPAC name of ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate (CID 69122919) is ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate is CCOC(=O)Cc1c(C)c(Sc2ccc(S(C)(=O)=O)cc2)c2ccccn12.
What is the InChIKey of ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate?
The InChIKey is ICQXFBSQWPQAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S2/c1-4-25-19(22)13-18-14(2)20(17-7-5-6-12-21(17)18)26-15-8-10-16(11-9-15)27(3,23)24/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate?
ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate has a molecular weight of 403.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate is sourced from PubChem (CID 69122919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).