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

C22H18N4O3S — CID 21157003

IUPAC3-[[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1nc2cccnc2n1Cc1ccccc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C22H18N4O3S/c27-19(24-17-9-4-8-16(12-17)21(28)29)14-30-22-25-18-10-5-11-23-20(18)26(22)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,24,27)(H,28,29)
InChIKeyBYECQFHJVYQANF-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.91
Rot. Bonds7

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

3-[[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoic acid (PubChem CID 21157003) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 3-[[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoic acid
PubChem CID21157003
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name3-[[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1nc2cccnc2n1Cc1ccccc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C22H18N4O3S/c27-19(24-17-9-4-8-16(12-17)21(28)29)14-30-22-25-18-10-5-11-23-20(18)26(22)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,24,27)(H,28,29)
InChIKeyBYECQFHJVYQANF-UHFFFAOYSA-N
XLogP3.91
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoic acid with MolForge

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Related Compounds

4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 53213141
2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 3214175
2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 3214161
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 112780292
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 55318349
methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 651945
N-(3-acetamidophenyl)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925278
N-[(1R)-2-hydroxy-1-phenylethyl]-2-[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide
CID 134170294
N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351206
3-[[2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 45469072
N-phenyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide
CID 66546774
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2618941

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoic acid (CID 21157003) is 3-[[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoic acid is O=C(CSc1nc2cccnc2n1Cc1ccccc1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is BYECQFHJVYQANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c27-19(24-17-9-4-8-16(12-17)21(28)29)14-30-22-25-18-10-5-11-23-20(18)26(22)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,24,27)(H,28,29).
What are the key properties of 3-[[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoic acid?
3-[[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoic acid has a molecular weight of 418.48 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 21157003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).