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

C19H21N3O2S — CID 134241823

IUPAC4-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid
SMILESCc1cc(C)c(-n2c(SCCCC(=O)O)nc3cccnc32)c(C)c1
InChIInChI=1S/C19H21N3O2S/c1-12-10-13(2)17(14(3)11-12)22-18-15(6-4-8-20-18)21-19(22)25-9-5-7-16(23)24/h4,6,8,10-11H,5,7,9H2,1-3H3,(H,23,24)
InChIKeyCSKCPZSBRQTUOQ-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.30
Rot. Bonds6

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

4-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid (PubChem CID 134241823) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid
PubChem CID134241823
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid
SMILESCc1cc(C)c(-n2c(SCCCC(=O)O)nc3cccnc32)c(C)c1
InChIInChI=1S/C19H21N3O2S/c1-12-10-13(2)17(14(3)11-12)22-18-15(6-4-8-20-18)21-19(22)25-9-5-7-16(23)24/h4,6,8,10-11H,5,7,9H2,1-3H3,(H,23,24)
InChIKeyCSKCPZSBRQTUOQ-UHFFFAOYSA-N
XLogP4.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid (CID 134241823) is 4-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid is Cc1cc(C)c(-n2c(SCCCC(=O)O)nc3cccnc32)c(C)c1.
What is the InChIKey of 4-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid?
The InChIKey is CSKCPZSBRQTUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-12-10-13(2)17(14(3)11-12)22-18-15(6-4-8-20-18)21-19(22)25-9-5-7-16(23)24/h4,6,8,10-11H,5,7,9H2,1-3H3,(H,23,24).
What are the key properties of 4-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid?
4-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid has a molecular weight of 355.46 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 134241823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).