2-[7-chloro-6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]acetic acid

C18H15ClFNO4S2 — CID 24989630

IUPAC2-[7-chloro-6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(Cl)c(F)cn2c1Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H15ClFNO4S2/c1-10-13(7-17(22)23)16-8-14(19)15(20)9-21(16)18(10)26-11-3-5-12(6-4-11)27(2,24)25/h3-6,8-9H,7H2,1-2H3,(H,22,23)
InChIKeyMYSKBMOXWCTQSX-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.22
Rot. Bonds5

About 2-[7-chloro-6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]acetic acid

2-[7-chloro-6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]acetic acid (PubChem CID 24989630) has the molecular formula C18H15ClFNO4S2 and a molecular weight of 427.91 g/mol. Its IUPAC name is 2-[7-chloro-6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]acetic acid
PubChem CID24989630
Molecular FormulaC18H15ClFNO4S2
Molecular Weight427.91 g/mol
Exact Mass427.01
IUPAC Name2-[7-chloro-6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(Cl)c(F)cn2c1Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H15ClFNO4S2/c1-10-13(7-17(22)23)16-8-14(19)15(20)9-21(16)18(10)26-11-3-5-12(6-4-11)27(2,24)25/h3-6,8-9H,7H2,1-2H3,(H,22,23)
InChIKeyMYSKBMOXWCTQSX-UHFFFAOYSA-N
XLogP4.22
TPSA75.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 59145768
CID 59145768
CID 11189801
CID 11189801
CID 24824736
CID 24824736
CID 24849185
CID 24849185
CID 24988886
CID 24988886
CID 24988887
CID 24988887
CID 24988888
CID 24988888
CID 24988889
CID 24988889
CID 24989250
CID 24989250
CID 24989251
CID 24989251
CID 24991524
CID 24991524
CID 25222169
CID 25222169

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]acetic acid?
The IUPAC name of 2-[7-chloro-6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]acetic acid (CID 24989630) is 2-[7-chloro-6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]acetic acid is Cc1c(CC(=O)O)c2cc(Cl)c(F)cn2c1Sc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[7-chloro-6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]acetic acid?
The InChIKey is MYSKBMOXWCTQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO4S2/c1-10-13(7-17(22)23)16-8-14(19)15(20)9-21(16)18(10)26-11-3-5-12(6-4-11)27(2,24)25/h3-6,8-9H,7H2,1-2H3,(H,22,23).
What are the key properties of 2-[7-chloro-6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]acetic acid?
2-[7-chloro-6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]acetic acid has a molecular weight of 427.91 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]acetic acid is sourced from PubChem (CID 24989630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).