ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-pyridin-3-ylbenzoate

C22H21NO4S — CID 129083982

IUPACethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-pyridin-3-ylbenzoate
SMILESCCOC(=O)c1c(CS(=O)c2ccccc2)ccc(-c2cccnc2)c1OC
InChIInChI=1S/C22H21NO4S/c1-3-27-22(24)20-17(15-28(25)18-9-5-4-6-10-18)11-12-19(21(20)26-2)16-8-7-13-23-14-16/h4-14H,3,15H2,1-2H3
InChIKeyJROPZZMULITQGS-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.24
Rot. Bonds7

About ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-pyridin-3-ylbenzoate

ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-pyridin-3-ylbenzoate (PubChem CID 129083982) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-pyridin-3-ylbenzoate.

Molecular Properties

Compound Nameethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-pyridin-3-ylbenzoate
PubChem CID129083982
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Nameethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-pyridin-3-ylbenzoate
SMILESCCOC(=O)c1c(CS(=O)c2ccccc2)ccc(-c2cccnc2)c1OC
InChIInChI=1S/C22H21NO4S/c1-3-27-22(24)20-17(15-28(25)18-9-5-4-6-10-18)11-12-19(21(20)26-2)16-8-7-13-23-14-16/h4-14H,3,15H2,1-2H3
InChIKeyJROPZZMULITQGS-UHFFFAOYSA-N
XLogP4.24
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate
CID 71033051
tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate
CID 67108004
ethyl 5-methoxy-1-methyl-2-phenyl-6-pyridin-3-ylindole-3-carboxylate
CID 71694793
4-ethoxycarbonyl-5-methoxy-6-phenylpyridine-3-carboxylate
CID 21441541
3-(2-methoxy-3-pyridin-3-ylphenyl)pyridine
CID 46316374
ethyl 4-pyridin-3-yl-1H-pyrrole-3-carboxylate
CID 53404665
ethyl 2-methyl-6-pyridin-3-ylpyridine-3-carboxylate
CID 112561966
ethyl 2-amino-3-chloro-6-phenylbenzoate
CID 107529091
ethyl 2-fluoro-4,5-dipyridin-3-ylbenzoate
CID 46317979
ethyl 2-phenyl-4-pyridin-3-yl-1H-imidazole-5-carboxylate
CID 44605735
ethyl benzoate;pyridine-3-carboxamide
CID 175250777
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-pyridin-3-ylbenzoate?
The IUPAC name of ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-pyridin-3-ylbenzoate (CID 129083982) is ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-pyridin-3-ylbenzoate.
What is the SMILES notation for ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-pyridin-3-ylbenzoate?
The canonical SMILES for ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-pyridin-3-ylbenzoate is CCOC(=O)c1c(CS(=O)c2ccccc2)ccc(-c2cccnc2)c1OC.
What is the InChIKey of ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-pyridin-3-ylbenzoate?
The InChIKey is JROPZZMULITQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-3-27-22(24)20-17(15-28(25)18-9-5-4-6-10-18)11-12-19(21(20)26-2)16-8-7-13-23-14-16/h4-14H,3,15H2,1-2H3.
What are the key properties of ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-pyridin-3-ylbenzoate?
ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-pyridin-3-ylbenzoate has a molecular weight of 395.48 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-pyridin-3-ylbenzoate is sourced from PubChem (CID 129083982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).