2-[4-[(7-methyl-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid

C22H19N3O2S — CID 22418051

IUPAC2-[4-[(7-methyl-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
SMILESCSc1nc2c(C)ccnc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H19N3O2S/c1-14-11-12-23-20-19(14)24-22(28-2)25(20)13-15-7-9-16(10-8-15)17-5-3-4-6-18(17)21(26)27/h3-12H,13H2,1-2H3,(H,26,27)
InChIKeyLTCKFDSBVGOGKB-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.88
Rot. Bonds5

About 2-[4-[(7-methyl-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid

2-[4-[(7-methyl-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid (PubChem CID 22418051) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[4-[(7-methyl-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(7-methyl-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
PubChem CID22418051
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name2-[4-[(7-methyl-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
SMILESCSc1nc2c(C)ccnc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H19N3O2S/c1-14-11-12-23-20-19(14)24-22(28-2)25(20)13-15-7-9-16(10-8-15)17-5-3-4-6-18(17)21(26)27/h3-12H,13H2,1-2H3,(H,26,27)
InChIKeyLTCKFDSBVGOGKB-UHFFFAOYSA-N
XLogP4.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-methyl-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(7-methyl-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid (CID 22418051) is 2-[4-[(7-methyl-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(7-methyl-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(7-methyl-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid is CSc1nc2c(C)ccnc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(7-methyl-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is LTCKFDSBVGOGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-14-11-12-23-20-19(14)24-22(28-2)25(20)13-15-7-9-16(10-8-15)17-5-3-4-6-18(17)21(26)27/h3-12H,13H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[(7-methyl-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid?
2-[4-[(7-methyl-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 389.48 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-methyl-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 22418051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).