2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid

C20H21NO2S — CID 66603747

IUPAC2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid
SMILESCc1ccc(-c2c(C(C)C(=O)O)c(C)nc3sc(C)c(C)c23)cc1
InChIInChI=1S/C20H21NO2S/c1-10-6-8-15(9-7-10)18-16(12(3)20(22)23)13(4)21-19-17(18)11(2)14(5)24-19/h6-9,12H,1-5H3,(H,22,23)
InChIKeyYTDXVAJTSSYRLJ-UHFFFAOYSA-N
MW339.46 g/mol
LogP5.39
Rot. Bonds3

About 2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid

2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid (PubChem CID 66603747) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid
PubChem CID66603747
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid
SMILESCc1ccc(-c2c(C(C)C(=O)O)c(C)nc3sc(C)c(C)c23)cc1
InChIInChI=1S/C20H21NO2S/c1-10-6-8-15(9-7-10)18-16(12(3)20(22)23)13(4)21-19-17(18)11(2)14(5)24-19/h6-9,12H,1-5H3,(H,22,23)
InChIKeyYTDXVAJTSSYRLJ-UHFFFAOYSA-N
XLogP5.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid?
The IUPAC name of 2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid (CID 66603747) is 2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid?
The canonical SMILES for 2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid is Cc1ccc(-c2c(C(C)C(=O)O)c(C)nc3sc(C)c(C)c23)cc1.
What is the InChIKey of 2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid?
The InChIKey is YTDXVAJTSSYRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-10-6-8-15(9-7-10)18-16(12(3)20(22)23)13(4)21-19-17(18)11(2)14(5)24-19/h6-9,12H,1-5H3,(H,22,23).
What are the key properties of 2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid?
2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid has a molecular weight of 339.46 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 66603747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).