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704910-89-4 molecular structure
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2-{[(3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-5-methoxy-1H-1,3-benzodiazole

ChemBase ID: 166361
Molecular Formular: C16H17N3OS
Molecular Mass: 299.39068
Monoisotopic Mass: 299.10923318
SMILES and InChIs

SMILES:
c1cc(cc2c1[nH]c(n2)SCc1c(cc(cn1)C)C)OC
Canonical SMILES:
COc1ccc2c(c1)nc([nH]2)SCc1ncc(cc1C)C
InChI:
InChI=1S/C16H17N3OS/c1-10-6-11(2)15(17-8-10)9-21-16-18-13-5-4-12(20-3)7-14(13)19-16/h4-8H,9H2,1-3H3,(H,18,19)
InChIKey:
YTUHHMNQRUNZTP-UHFFFAOYSA-N

Cite this record

CBID:166361 http://www.chembase.cn/molecule-166361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-5-methoxy-1H-1,3-benzodiazole
IUPAC Traditional name
2-{[(3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-5-methoxy-1H-1,3-benzodiazole
Synonyms
2-[[(3,5-Dimethyl-2-pyridinyl)methyl]thio]-6-methoxy-1H-benzimidazole
4-Desmethoxy Omeprazole Sulfide
CAS Number
704910-89-4
PubChem SID
162260494
PubChem CID
71315703

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D290565 external link Add to cart
PubChem 71315703 external link
Data Source Data ID Price
TRC
D290565 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.749091  H Acceptors
H Donor LogD (pH = 5.5) 3.454871 
LogD (pH = 7.4) 3.7137535  Log P 3.7180812 
Molar Refractivity 85.8274 cm3 Polarizability 34.308807 Å3
Polar Surface Area 50.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D290565 external link
Omeprazole (O635000) derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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