3-[(4-benzylsulfanyl-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid

C22H18ClN3O2S — CID 22388341

IUPAC3-[(4-benzylsulfanyl-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)nc2n1Cc1ccc(SCc2ccccc2)cc1Cl
InChIInChI=1S/C22H18ClN3O2S/c1-14-24-19-9-10-20(22(27)28)25-21(19)26(14)12-16-7-8-17(11-18(16)23)29-13-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,27,28)
InChIKeyXGQNTLCAWGWIMP-UHFFFAOYSA-N
MW423.93 g/mol
LogP5.43
Rot. Bonds6

About 3-[(4-benzylsulfanyl-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid

3-[(4-benzylsulfanyl-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 22388341) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 3-[(4-benzylsulfanyl-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-benzylsulfanyl-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID22388341
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Name3-[(4-benzylsulfanyl-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)nc2n1Cc1ccc(SCc2ccccc2)cc1Cl
InChIInChI=1S/C22H18ClN3O2S/c1-14-24-19-9-10-20(22(27)28)25-21(19)26(14)12-16-7-8-17(11-18(16)23)29-13-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,27,28)
InChIKeyXGQNTLCAWGWIMP-UHFFFAOYSA-N
XLogP5.43
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 1-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
CID 22387796
3-[[2-Chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22388017
3-[(2-Chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22388042
3-[[2-Chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22388057
3-[(2,4-Dichloro-5-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22388477
Methyl 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
CID 22388482
3-[[2-Chloro-4-[(dimethylamino)methyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 17791563
Methyl 3-[1-(2-chlorophenyl)hexyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
CID 17791625
3-[[2-Chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 17817836
Methyl 3-[[2-chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
CID 17817855
3-[(4-Tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 18467644
3-Benzyl-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 19385689

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylsulfanyl-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[(4-benzylsulfanyl-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid (CID 22388341) is 3-[(4-benzylsulfanyl-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[(4-benzylsulfanyl-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[(4-benzylsulfanyl-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid is Cc1nc2ccc(C(=O)O)nc2n1Cc1ccc(SCc2ccccc2)cc1Cl.
What is the InChIKey of 3-[(4-benzylsulfanyl-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is XGQNTLCAWGWIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-14-24-19-9-10-20(22(27)28)25-21(19)26(14)12-16-7-8-17(11-18(16)23)29-13-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,27,28).
What are the key properties of 3-[(4-benzylsulfanyl-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
3-[(4-benzylsulfanyl-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 423.93 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylsulfanyl-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 22388341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).