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MFCD00243893 molecular structure
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ethyl 2-({[3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl](methyl)carbamothioyl}amino)acetate

ChemBase ID: 40026
Molecular Formular: C17H24N2O5S
Molecular Mass: 368.44786
Monoisotopic Mass: 368.14059288
SMILES and InChIs

SMILES:
c12C(N(C(=S)NCC(=O)OCC)C)C(COc1c(OC)ccc2)CO
Canonical SMILES:
CCOC(=O)CNC(=S)N(C1C(CO)COc2c1cccc2OC)C
InChI:
InChI=1S/C17H24N2O5S/c1-4-23-14(21)8-18-17(25)19(2)15-11(9-20)10-24-16-12(15)6-5-7-13(16)22-3/h5-7,11,15,20H,4,8-10H2,1-3H3,(H,18,25)
InChIKey:
GSNMSGVXLXAOLE-UHFFFAOYSA-N

Cite this record

CBID:40026 http://www.chembase.cn/molecule-40026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-({[3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl](methyl)carbamothioyl}amino)acetate
IUPAC Traditional name
ethyl 2-({[3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl](methyl)carbamothioyl}amino)acetate
Synonyms
ethyl 2-({[[3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl](methyl)amino]carbothioyl} amino)acetate
Ethyl 2-({[[3-(hydroxymethyl)-8-methoxy-3,4-dihydr o-2H-chromen-4-yl](methyl)amino]carbothioyl} amino
MDL Number
MFCD00243893
PubChem SID
162044789
PubChem CID
2767443

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2767443 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.922321  H Acceptors
H Donor LogD (pH = 5.5) 0.8388009 
LogD (pH = 7.4) 0.8388008  Log P 0.8388058 
Molar Refractivity 97.5158 cm3 Polarizability 38.32855 Å3
Polar Surface Area 80.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
151 - 153 °C expand Show data source
151-153°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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