2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid

C19H19NO5S — CID 46866077

IUPAC2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid
SMILESCCCS(=O)(=O)c1cccc(C#Cc2nc(C)ccc2OCC(=O)O)c1
InChIInChI=1S/C19H19NO5S/c1-3-11-26(23,24)16-6-4-5-15(12-16)8-9-17-18(25-13-19(21)22)10-7-14(2)20-17/h4-7,10,12H,3,11,13H2,1-2H3,(H,21,22)
InChIKeyLFMPPPIUJQEHLV-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.44
Rot. Bonds6

About 2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid

2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid (PubChem CID 46866077) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid
PubChem CID46866077
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid
SMILESCCCS(=O)(=O)c1cccc(C#Cc2nc(C)ccc2OCC(=O)O)c1
InChIInChI=1S/C19H19NO5S/c1-3-11-26(23,24)16-6-4-5-15(12-16)8-9-17-18(25-13-19(21)22)10-7-14(2)20-17/h4-7,10,12H,3,11,13H2,1-2H3,(H,21,22)
InChIKeyLFMPPPIUJQEHLV-UHFFFAOYSA-N
XLogP2.44
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid?
The IUPAC name of 2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid (CID 46866077) is 2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid?
The canonical SMILES for 2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid is CCCS(=O)(=O)c1cccc(C#Cc2nc(C)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid?
The InChIKey is LFMPPPIUJQEHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-3-11-26(23,24)16-6-4-5-15(12-16)8-9-17-18(25-13-19(21)22)10-7-14(2)20-17/h4-7,10,12H,3,11,13H2,1-2H3,(H,21,22).
What are the key properties of 2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid?
2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid has a molecular weight of 373.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid is sourced from PubChem (CID 46866077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).