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162103810 molecular structure
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6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

ChemBase ID: 71459
Molecular Formular: C20H21NO5S
Molecular Mass: 387.44944
Monoisotopic Mass: 387.11404378
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C(C1c1ccc(SC)cc1)C(=O)O)cc(c(c2)OC)OC)C
Canonical SMILES:
COc1cc2C(C(=O)O)C(c3ccc(cc3)SC)N(C(=O)c2cc1OC)C
InChI:
InChI=1S/C20H21NO5S/c1-21-18(11-5-7-12(27-4)8-6-11)17(20(23)24)13-9-15(25-2)16(26-3)10-14(13)19(21)22/h5-10,17-18H,1-4H3,(H,23,24)
InChIKey:
HFVAADLZVRXGFP-UHFFFAOYSA-N

Cite this record

CBID:71459 http://www.chembase.cn/molecule-71459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
IUPAC Traditional name
6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
Synonyms
6,7-Dimethoxy-2-methyl-3-[4-(methylthio)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
PubChem SID
162103810
PubChem CID
15998630

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 15998630 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7103312  H Acceptors
H Donor LogD (pH = 5.5) 0.9980532 
LogD (pH = 7.4) -0.5143942  Log P 2.7868936 
Molar Refractivity 104.2934 cm3 Polarizability 39.844776 Å3
Polar Surface Area 76.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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