phenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate

C20H15N3O3S — CID 54051247

IUPACphenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate
SMILESO=C(Oc1ccccc1)c1cccc(CS(=O)c2nc3ccncc3[nH]2)c1
InChIInChI=1S/C20H15N3O3S/c24-19(26-16-7-2-1-3-8-16)15-6-4-5-14(11-15)13-27(25)20-22-17-9-10-21-12-18(17)23-20/h1-12H,13H2,(H,22,23)
InChIKeyLSZYUYFMIPEIJT-UHFFFAOYSA-N
MW377.43 g/mol
LogP3.48
Rot. Bonds5

About phenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate

phenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate (PubChem CID 54051247) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is phenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate.

Molecular Properties

Compound Namephenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate
PubChem CID54051247
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Namephenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate
SMILESO=C(Oc1ccccc1)c1cccc(CS(=O)c2nc3ccncc3[nH]2)c1
InChIInChI=1S/C20H15N3O3S/c24-19(26-16-7-2-1-3-8-16)15-6-4-5-14(11-15)13-27(25)20-22-17-9-10-21-12-18(17)23-20/h1-12H,13H2,(H,22,23)
InChIKeyLSZYUYFMIPEIJT-UHFFFAOYSA-N
XLogP3.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate?
The IUPAC name of phenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate (CID 54051247) is phenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate.
What is the SMILES notation for phenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate?
The canonical SMILES for phenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate is O=C(Oc1ccccc1)c1cccc(CS(=O)c2nc3ccncc3[nH]2)c1.
What is the InChIKey of phenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate?
The InChIKey is LSZYUYFMIPEIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c24-19(26-16-7-2-1-3-8-16)15-6-4-5-14(11-15)13-27(25)20-22-17-9-10-21-12-18(17)23-20/h1-12H,13H2,(H,22,23).
What are the key properties of phenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate?
phenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate has a molecular weight of 377.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate is sourced from PubChem (CID 54051247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).