4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid

C21H17N3O2S — CID 53213141

IUPAC4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3cccnc3n2Cc2ccccc2)cc1
InChIInChI=1S/C21H17N3O2S/c25-20(26)17-10-8-16(9-11-17)14-27-21-23-18-7-4-12-22-19(18)24(21)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,25,26)
InChIKeyCDGVHIWPMUIPMP-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.47
Rot. Bonds6

About 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid

4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 53213141) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID53213141
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3cccnc3n2Cc2ccccc2)cc1
InChIInChI=1S/C21H17N3O2S/c25-20(26)17-10-8-16(9-11-17)14-27-21-23-18-7-4-12-22-19(18)24(21)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,25,26)
InChIKeyCDGVHIWPMUIPMP-UHFFFAOYSA-N
XLogP4.47
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid
CID 146052871
4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 20908363
[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-(3-methylpiperidin-1-yl)methanone;oxalic acid
CID 146051882
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 20887292
4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 20887418
2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 3214161
3-[[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoic acid
CID 21157003
4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 20908340
N-ethyl-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20908422
4-[[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid
CID 50742731
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20908295
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid (CID 53213141) is 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nc3cccnc3n2Cc2ccccc2)cc1.
What is the InChIKey of 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is CDGVHIWPMUIPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c25-20(26)17-10-8-16(9-11-17)14-27-21-23-18-7-4-12-22-19(18)24(21)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,25,26).
What are the key properties of 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid?
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 53213141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).