2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid

C19H21N3O2S — CID 134241825

IUPAC2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid
SMILESCc1cc(C)c(-n2c(SC(C)(C)C(=O)O)nc3cccnc32)c(C)c1
InChIInChI=1S/C19H21N3O2S/c1-11-9-12(2)15(13(3)10-11)22-16-14(7-6-8-20-16)21-18(22)25-19(4,5)17(23)24/h6-10H,1-5H3,(H,23,24)
InChIKeyLHILYGWLOBYLHB-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.30
Rot. Bonds4

About 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid

2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid (PubChem CID 134241825) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid
PubChem CID134241825
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid
SMILESCc1cc(C)c(-n2c(SC(C)(C)C(=O)O)nc3cccnc32)c(C)c1
InChIInChI=1S/C19H21N3O2S/c1-11-9-12(2)15(13(3)10-11)22-16-14(7-6-8-20-16)21-18(22)25-19(4,5)17(23)24/h6-10H,1-5H3,(H,23,24)
InChIKeyLHILYGWLOBYLHB-UHFFFAOYSA-N
XLogP4.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid (CID 134241825) is 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid is Cc1cc(C)c(-n2c(SC(C)(C)C(=O)O)nc3cccnc32)c(C)c1.
What is the InChIKey of 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid?
The InChIKey is LHILYGWLOBYLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-11-9-12(2)15(13(3)10-11)22-16-14(7-6-8-20-16)21-18(22)25-19(4,5)17(23)24/h6-10H,1-5H3,(H,23,24).
What are the key properties of 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid?
2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid has a molecular weight of 355.46 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 134241825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).