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

C21H17N3O4S — CID 19098809

IUPAC[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)-2-methoxyphenyl] benzoate
SMILESCOc1cc(CS(=O)c2nc3ccncc3[nH]2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C21H17N3O4S/c1-27-19-11-14(7-8-18(19)28-20(25)15-5-3-2-4-6-15)13-29(26)21-23-16-9-10-22-12-17(16)24-21/h2-12H,13H2,1H3,(H,23,24)
InChIKeyYKCTZBKJVFBFGF-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.49
Rot. Bonds6

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

[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)-2-methoxyphenyl] benzoate (PubChem CID 19098809) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is [4-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)-2-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)-2-methoxyphenyl] benzoate
PubChem CID19098809
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)-2-methoxyphenyl] benzoate
SMILESCOc1cc(CS(=O)c2nc3ccncc3[nH]2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C21H17N3O4S/c1-27-19-11-14(7-8-18(19)28-20(25)15-5-3-2-4-6-15)13-29(26)21-23-16-9-10-22-12-17(16)24-21/h2-12H,13H2,1H3,(H,23,24)
InChIKeyYKCTZBKJVFBFGF-UHFFFAOYSA-N
XLogP3.49
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [4-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)-2-methoxyphenyl] benzoate?
The IUPAC name of [4-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)-2-methoxyphenyl] benzoate (CID 19098809) is [4-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)-2-methoxyphenyl] benzoate.
What is the SMILES notation for [4-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)-2-methoxyphenyl] benzoate?
The canonical SMILES for [4-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)-2-methoxyphenyl] benzoate is COc1cc(CS(=O)c2nc3ccncc3[nH]2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)-2-methoxyphenyl] benzoate?
The InChIKey is YKCTZBKJVFBFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-27-19-11-14(7-8-18(19)28-20(25)15-5-3-2-4-6-15)13-29(26)21-23-16-9-10-22-12-17(16)24-21/h2-12H,13H2,1H3,(H,23,24).
What are the key properties of [4-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)-2-methoxyphenyl] benzoate?
[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)-2-methoxyphenyl] benzoate has a molecular weight of 407.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)-2-methoxyphenyl] benzoate is sourced from PubChem (CID 19098809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).