[2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-methoxyphenyl] N-sulfanyloxypropanimidate

C16H16N4O3S — CID 88664724

IUPAC[2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-methoxyphenyl] N-sulfanyloxypropanimidate
SMILESCCC(=NOS)Oc1cc(OC)ccc1-c1nc2ncccc2[nH]1
InChIInChI=1S/C16H16N4O3S/c1-3-14(20-23-24)22-13-9-10(21-2)6-7-11(13)15-18-12-5-4-8-17-16(12)19-15/h4-9,24H,3H2,1-2H3,(H,17,18,19)
InChIKeyQUMXGNQNHQTECI-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.60
Rot. Bonds5

About [2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-methoxyphenyl] N-sulfanyloxypropanimidate

[2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-methoxyphenyl] N-sulfanyloxypropanimidate (PubChem CID 88664724) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is [2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-methoxyphenyl] N-sulfanyloxypropanimidate.

Molecular Properties

Compound Name[2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-methoxyphenyl] N-sulfanyloxypropanimidate
PubChem CID88664724
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name[2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-methoxyphenyl] N-sulfanyloxypropanimidate
SMILESCCC(=NOS)Oc1cc(OC)ccc1-c1nc2ncccc2[nH]1
InChIInChI=1S/C16H16N4O3S/c1-3-14(20-23-24)22-13-9-10(21-2)6-7-11(13)15-18-12-5-4-8-17-16(12)19-15/h4-9,24H,3H2,1-2H3,(H,17,18,19)
InChIKeyQUMXGNQNHQTECI-UHFFFAOYSA-N
XLogP3.60
TPSA81.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(3-chlorophenyl)sulfanylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine
CID 57265507
2-(4-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine
CID 113296104
2-(2-ethoxy-4-prop-2-ynoxyphenyl)-1H-imidazo[4,5-b]pyridine
CID 19822069
2-[2-[2-(4-chlorophenyl)sulfinylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine
CID 20542296
2-[2-[2-(3-chlorophenyl)sulfinylethoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridine
CID 57179516
[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl] acetate
CID 10083598
2-(4,6-dimethoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridine
CID 14369069
4-(1H-imidazo[4,5-b]pyridin-2-yl)-2,6-dimethoxyphenol
CID 154667096
4-chloro-2-(2,4-dimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
CID 13175389
2-(3-propan-2-yloxynaphthalen-2-yl)-1H-imidazo[4,5-b]pyridine
CID 13304825
3-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylpropan-1-amine;hydrochloride
CID 45259713
2-(2,4-dimethoxyphenyl)-4,5-diphenyl-1H-imidazole
CID 1036272

Frequently Asked Questions

What is the IUPAC name of [2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-methoxyphenyl] N-sulfanyloxypropanimidate?
The IUPAC name of [2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-methoxyphenyl] N-sulfanyloxypropanimidate (CID 88664724) is [2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-methoxyphenyl] N-sulfanyloxypropanimidate.
What is the SMILES notation for [2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-methoxyphenyl] N-sulfanyloxypropanimidate?
The canonical SMILES for [2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-methoxyphenyl] N-sulfanyloxypropanimidate is CCC(=NOS)Oc1cc(OC)ccc1-c1nc2ncccc2[nH]1.
What is the InChIKey of [2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-methoxyphenyl] N-sulfanyloxypropanimidate?
The InChIKey is QUMXGNQNHQTECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-3-14(20-23-24)22-13-9-10(21-2)6-7-11(13)15-18-12-5-4-8-17-16(12)19-15/h4-9,24H,3H2,1-2H3,(H,17,18,19).
What are the key properties of [2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-methoxyphenyl] N-sulfanyloxypropanimidate?
[2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-methoxyphenyl] N-sulfanyloxypropanimidate has a molecular weight of 344.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-methoxyphenyl] N-sulfanyloxypropanimidate is sourced from PubChem (CID 88664724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).