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479074-07-2 molecular structure
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4-ethoxy-3-{1-methyl-3-propyl-7-sulfanylidene-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzene-1-sulfonyl chloride

ChemBase ID: 167695
Molecular Formular: C17H19ClN4O3S2
Molecular Mass: 426.94076
Monoisotopic Mass: 426.05871017
SMILES and InChIs

SMILES:
c1(ccc(c(c1)c1nc2c(c(=S)[nH]1)n(nc2CCC)C)OCC)S(=O)(=O)Cl
Canonical SMILES:
CCCc1nn(c2c1nc([nH]c2=S)c1cc(ccc1OCC)S(=O)(=O)Cl)C
InChI:
InChI=1S/C17H19ClN4O3S2/c1-4-6-12-14-15(22(3)21-12)17(26)20-16(19-14)11-9-10(27(18,23)24)7-8-13(11)25-5-2/h7-9H,4-6H2,1-3H3,(H,19,20,26)
InChIKey:
VLXMCAKSJJKKTL-UHFFFAOYSA-N

Cite this record

CBID:167695 http://www.chembase.cn/molecule-167695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethoxy-3-{1-methyl-3-propyl-7-sulfanylidene-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzene-1-sulfonyl chloride
IUPAC Traditional name
4-ethoxy-3-{1-methyl-3-propyl-7-sulfanylidene-6H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl chloride
Synonyms
3-(6,7-Dihydro-1-methyl-3-propyl-7-thioxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxy-benzenesulfonyl Chloride
CAS Number
479074-07-2
PubChem SID
162261828
PubChem CID
23139638

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D449445 external link Add to cart
PubChem 23139638 external link
Data Source Data ID Price
TRC
D449445 external link Add to cart Please log in.
Data Source Data ID
PubChem 23139638 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.502826  H Acceptors
H Donor LogD (pH = 5.5) 3.2872596 
LogD (pH = 7.4) 3.2872298  Log P 3.28726 
Molar Refractivity 124.0576 cm3 Polarizability 42.397633 Å3
Polar Surface Area 85.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D449445 external link
Sildenafil impurity.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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