2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1-phenylpropyl]sulfanylacetic acid

C17H15N3O3S — CID 132770447

IUPAC2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1-phenylpropyl]sulfanylacetic acid
SMILESO=C(O)CSC(CC(=O)c1nc2ncccc2[nH]1)c1ccccc1
InChIInChI=1S/C17H15N3O3S/c21-13(17-19-12-7-4-8-18-16(12)20-17)9-14(24-10-15(22)23)11-5-2-1-3-6-11/h1-8,14H,9-10H2,(H,22,23)(H,18,19,20)
InChIKeyKDVVZQASZIIHCJ-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.09
Rot. Bonds7

About 2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1-phenylpropyl]sulfanylacetic acid

2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1-phenylpropyl]sulfanylacetic acid (PubChem CID 132770447) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1-phenylpropyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1-phenylpropyl]sulfanylacetic acid
PubChem CID132770447
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1-phenylpropyl]sulfanylacetic acid
SMILESO=C(O)CSC(CC(=O)c1nc2ncccc2[nH]1)c1ccccc1
InChIInChI=1S/C17H15N3O3S/c21-13(17-19-12-7-4-8-18-16(12)20-17)9-14(24-10-15(22)23)11-5-2-1-3-6-11/h1-8,14H,9-10H2,(H,22,23)(H,18,19,20)
InChIKeyKDVVZQASZIIHCJ-UHFFFAOYSA-N
XLogP3.09
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1-phenylpropyl]sulfanylacetic acid?
The IUPAC name of 2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1-phenylpropyl]sulfanylacetic acid (CID 132770447) is 2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1-phenylpropyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1-phenylpropyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1-phenylpropyl]sulfanylacetic acid is O=C(O)CSC(CC(=O)c1nc2ncccc2[nH]1)c1ccccc1.
What is the InChIKey of 2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1-phenylpropyl]sulfanylacetic acid?
The InChIKey is KDVVZQASZIIHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c21-13(17-19-12-7-4-8-18-16(12)20-17)9-14(24-10-15(22)23)11-5-2-1-3-6-11/h1-8,14H,9-10H2,(H,22,23)(H,18,19,20).
What are the key properties of 2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1-phenylpropyl]sulfanylacetic acid?
2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1-phenylpropyl]sulfanylacetic acid has a molecular weight of 341.39 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1-phenylpropyl]sulfanylacetic acid is sourced from PubChem (CID 132770447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).