(2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid

C19H18FNO4S2 — CID 24988888

IUPAC(2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid
SMILESCc1c([C@H](C)C(=O)O)c2ccc(F)cn2c1Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H18FNO4S2/c1-11-17(12(2)19(22)23)16-9-4-13(20)10-21(16)18(11)26-14-5-7-15(8-6-14)27(3,24)25/h4-10,12H,1-3H3,(H,22,23)/t12-/m0/s1
InChIKeyWYHNNGNYBDGJEL-LBPRGKRZSA-N
MW407.49 g/mol
LogP4.13
Rot. Bonds5

About (2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid

(2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid (PubChem CID 24988888) has the molecular formula C19H18FNO4S2 and a molecular weight of 407.49 g/mol. Its IUPAC name is (2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid
PubChem CID24988888
Molecular FormulaC19H18FNO4S2
Molecular Weight407.49 g/mol
Exact Mass407.07
IUPAC Name(2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid
SMILESCc1c([C@H](C)C(=O)O)c2ccc(F)cn2c1Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H18FNO4S2/c1-11-17(12(2)19(22)23)16-9-4-13(20)10-21(16)18(11)26-14-5-7-15(8-6-14)27(3,24)25/h4-10,12H,1-3H3,(H,22,23)/t12-/m0/s1
InChIKeyWYHNNGNYBDGJEL-LBPRGKRZSA-N
XLogP4.13
TPSA75.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid (CID 24988888) is (2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid is Cc1c([C@H](C)C(=O)O)c2ccc(F)cn2c1Sc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid?
The InChIKey is WYHNNGNYBDGJEL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18FNO4S2/c1-11-17(12(2)19(22)23)16-9-4-13(20)10-21(16)18(11)26-14-5-7-15(8-6-14)27(3,24)25/h4-10,12H,1-3H3,(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid?
(2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid has a molecular weight of 407.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid is sourced from PubChem (CID 24988888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).