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5-(5-{[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonyl}-2-ethoxyphenyl)-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidine-7-thione
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ChemBase ID:
129648
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Molecular Formular:
C23H32N6O3S2
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Molecular Mass:
504.66858
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Monoisotopic Mass:
504.19773091
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SMILES and InChIs
SMILES:
CCCc1c2c(c(=S)nc([nH]2)c2cc(ccc2OCC)S(=O)(=O)N2C[C@H](N[C@H](C2)C)C)n(n1)C
Canonical SMILES:
CCCc1nn(c2c1[nH]c(nc2=S)c1cc(ccc1OCC)S(=O)(=O)N1C[C@H](C)N[C@@H](C1)C)C
InChI:
InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+
InChIKey:
SCLUKEPFXXPARW-GASCZTMLSA-N
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Cite this record
CBID:129648 http://www.chembase.cn/molecule-129648.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(5-{[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonyl}-2-ethoxyphenyl)-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidine-7-thione
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IUPAC Traditional name
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Synonyms
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Thioaildenafil
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Thiomethisosildenafil
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Sulfoaildenafil
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(3R,5S)-rel-1-[[3-(4,7-Dihydro-1-methyl-3-propyl-7-thioxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]-3,5-dimethyl-piperazine
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Sulfoaildenafil
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Thioaildenafil
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CAS Number
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PubChem SID
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PubChem CID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.423087
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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0.73511237
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LogD (pH = 7.4)
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2.2504532
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Log P
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2.3347619
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Molar Refractivity
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150.9743 cm3
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Polarizability
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53.67332 Å3
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Polar Surface Area
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100.85 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Wikipedia
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent