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3-(4-ethoxyphenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
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ChemBase ID:
195535
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Molecular Formular:
C23H22N4O3S
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Molecular Mass:
434.51078
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Monoisotopic Mass:
434.14126158
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SMILES and InChIs
SMILES:
c1(c(=O)n(c(=S)[nH]c1O)c1ccc(cc1)OCC)C1c2[nH]c3c(c2CCN1)cccc3
Canonical SMILES:
CCOc1ccc(cc1)n1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
InChI:
InChI=1S/C23H22N4O3S/c1-2-30-14-9-7-13(8-10-14)27-22(29)18(21(28)26-23(27)31)20-19-16(11-12-24-20)15-5-3-4-6-17(15)25-19/h3-10,20,24-25,28H,2,11-12H2,1H3,(H,26,31)
InChIKey:
JDSWHTFDKDIPCS-UHFFFAOYSA-N
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Cite this record
CBID:195535 http://www.chembase.cn/molecule-195535.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(4-ethoxyphenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
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IUPAC Traditional name
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3-(4-ethoxyphenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1H-pyrimidin-4-one
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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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6.12155
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H Acceptors
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4
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H Donor
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4
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LogD (pH = 5.5)
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1.7966273
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LogD (pH = 7.4)
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2.3056786
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Log P
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2.3774905
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Molar Refractivity
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132.2451 cm3
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Polarizability
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48.522457 Å3
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Polar Surface Area
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89.62 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent