2-[3-(2,4-dichlorophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid

C17H12Cl2FNO2S — CID 24824736

IUPAC2-[3-(2,4-dichlorophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl2FNO2S/c1-9-12(7-16(22)23)14-4-3-11(20)8-21(14)17(9)24-15-5-2-10(18)6-13(15)19/h2-6,8H,7H2,1H3,(H,22,23)
InChIKeyBIOUCUATLFYEEP-UHFFFAOYSA-N
MW384.26 g/mol
LogP5.47
Rot. Bonds4

About 2-[3-(2,4-dichlorophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid

2-[3-(2,4-dichlorophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid (PubChem CID 24824736) has the molecular formula C17H12Cl2FNO2S and a molecular weight of 384.26 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,4-dichlorophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid
PubChem CID24824736
Molecular FormulaC17H12Cl2FNO2S
Molecular Weight384.26 g/mol
Exact Mass382.99
IUPAC Name2-[3-(2,4-dichlorophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl2FNO2S/c1-9-12(7-16(22)23)14-4-3-11(20)8-21(14)17(9)24-15-5-2-10(18)6-13(15)19/h2-6,8H,7H2,1H3,(H,22,23)
InChIKeyBIOUCUATLFYEEP-UHFFFAOYSA-N
XLogP5.47
TPSA41.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.26
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichlorophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid?
The IUPAC name of 2-[3-(2,4-dichlorophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid (CID 24824736) is 2-[3-(2,4-dichlorophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2,4-dichlorophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2,4-dichlorophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid is Cc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[3-(2,4-dichlorophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid?
The InChIKey is BIOUCUATLFYEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2FNO2S/c1-9-12(7-16(22)23)14-4-3-11(20)8-21(14)17(9)24-15-5-2-10(18)6-13(15)19/h2-6,8H,7H2,1H3,(H,22,23).
What are the key properties of 2-[3-(2,4-dichlorophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid?
2-[3-(2,4-dichlorophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid has a molecular weight of 384.26 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichlorophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid is sourced from PubChem (CID 24824736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).