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ethyl 2-({[3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl](methyl)carbamothioyl}amino)acetate
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ChemBase ID:
40026
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Molecular Formular:
C17H24N2O5S
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Molecular Mass:
368.44786
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Monoisotopic Mass:
368.14059288
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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
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Cite this record
CBID:40026 http://www.chembase.cn/molecule-40026.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 2-({[3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl](methyl)carbamothioyl}amino)acetate
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IUPAC Traditional name
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ethyl 2-({[3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl](methyl)carbamothioyl}amino)acetate
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Synonyms
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ethyl 2-({[[3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl](methyl)amino]carbothioyl} amino)acetate
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Ethyl 2-({[[3-(hydroxymethyl)-8-methoxy-3,4-dihydr o-2H-chromen-4-yl](methyl)amino]carbothioyl} amino
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.922321
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.8388009
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LogD (pH = 7.4)
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0.8388008
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Log P
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0.8388058
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Molar Refractivity
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97.5158 cm3
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Polarizability
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38.32855 Å3
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Polar Surface Area
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80.26 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent