2-[3-(4-ethylsulfonylphenyl)sulfanyl-5-fluoro-2-methylindolizin-1-yl]acetic acid

C19H18FNO4S2 — CID 68719205

IUPAC2-[3-(4-ethylsulfonylphenyl)sulfanyl-5-fluoro-2-methylindolizin-1-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(Sc2c(C)c(CC(=O)O)c3cccc(F)n23)cc1
InChIInChI=1S/C19H18FNO4S2/c1-3-27(24,25)14-9-7-13(8-10-14)26-19-12(2)15(11-18(22)23)16-5-4-6-17(20)21(16)19/h4-10H,3,11H2,1-2H3,(H,22,23)
InChIKeyZLMRKGQNOBKHTN-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.96
Rot. Bonds6

About 2-[3-(4-ethylsulfonylphenyl)sulfanyl-5-fluoro-2-methylindolizin-1-yl]acetic acid

2-[3-(4-ethylsulfonylphenyl)sulfanyl-5-fluoro-2-methylindolizin-1-yl]acetic acid (PubChem CID 68719205) has the molecular formula C19H18FNO4S2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[3-(4-ethylsulfonylphenyl)sulfanyl-5-fluoro-2-methylindolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-ethylsulfonylphenyl)sulfanyl-5-fluoro-2-methylindolizin-1-yl]acetic acid
PubChem CID68719205
Molecular FormulaC19H18FNO4S2
Molecular Weight407.49 g/mol
Exact Mass407.07
IUPAC Name2-[3-(4-ethylsulfonylphenyl)sulfanyl-5-fluoro-2-methylindolizin-1-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(Sc2c(C)c(CC(=O)O)c3cccc(F)n23)cc1
InChIInChI=1S/C19H18FNO4S2/c1-3-27(24,25)14-9-7-13(8-10-14)26-19-12(2)15(11-18(22)23)16-5-4-6-17(20)21(16)19/h4-10H,3,11H2,1-2H3,(H,22,23)
InChIKeyZLMRKGQNOBKHTN-UHFFFAOYSA-N
XLogP3.96
TPSA75.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylsulfonylphenyl)sulfanyl-5-fluoro-2-methylindolizin-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-ethylsulfonylphenyl)sulfanyl-5-fluoro-2-methylindolizin-1-yl]acetic acid (CID 68719205) is 2-[3-(4-ethylsulfonylphenyl)sulfanyl-5-fluoro-2-methylindolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-ethylsulfonylphenyl)sulfanyl-5-fluoro-2-methylindolizin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-ethylsulfonylphenyl)sulfanyl-5-fluoro-2-methylindolizin-1-yl]acetic acid is CCS(=O)(=O)c1ccc(Sc2c(C)c(CC(=O)O)c3cccc(F)n23)cc1.
What is the InChIKey of 2-[3-(4-ethylsulfonylphenyl)sulfanyl-5-fluoro-2-methylindolizin-1-yl]acetic acid?
The InChIKey is ZLMRKGQNOBKHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4S2/c1-3-27(24,25)14-9-7-13(8-10-14)26-19-12(2)15(11-18(22)23)16-5-4-6-17(20)21(16)19/h4-10H,3,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-(4-ethylsulfonylphenyl)sulfanyl-5-fluoro-2-methylindolizin-1-yl]acetic acid?
2-[3-(4-ethylsulfonylphenyl)sulfanyl-5-fluoro-2-methylindolizin-1-yl]acetic acid has a molecular weight of 407.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylsulfonylphenyl)sulfanyl-5-fluoro-2-methylindolizin-1-yl]acetic acid is sourced from PubChem (CID 68719205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).