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1144853-53-1 molecular structure
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2-[1-benzyl-2-oxo-5-(thiomorpholine-4-sulfonyl)-2,3-dihydro-1H-indol-3-ylidene]propanedinitrile

ChemBase ID: 161657
Molecular Formular: C22H18N4O3S2
Molecular Mass: 450.53332
Monoisotopic Mass: 450.08203246
SMILES and InChIs

SMILES:
c1(ccc2c(c1)C(=C(C#N)C#N)C(=O)N2Cc1ccccc1)S(=O)(=O)N1CCSCC1
Canonical SMILES:
N#CC(=C1c2cc(ccc2N(C1=O)Cc1ccccc1)S(=O)(=O)N1CCSCC1)C#N
InChI:
InChI=1S/C22H18N4O3S2/c23-13-17(14-24)21-19-12-18(31(28,29)25-8-10-30-11-9-25)6-7-20(19)26(22(21)27)15-16-4-2-1-3-5-16/h1-7,12H,8-11,15H2
InChIKey:
LKNKAHRGVFTHNV-UHFFFAOYSA-N

Cite this record

CBID:161657 http://www.chembase.cn/molecule-161657.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-benzyl-2-oxo-5-(thiomorpholine-4-sulfonyl)-2,3-dihydro-1H-indol-3-ylidene]propanedinitrile
IUPAC Traditional name
2-[1-benzyl-2-oxo-5-(thiomorpholine-4-sulfonyl)indol-3-ylidene]propanedinitrile
Synonyms
2-[1,2-Dihydro-2-oxo-1-(phenylmethyl)-5-(4-thiomorpholinylsulfonyl)-3H-indol-3-ylidene]propanedinitrile
2-[(1-Benzyl-2-oxo-5-(thiomorpholinosulfonyl)indolin-3-ylidene]malononitrile
CAS Number
1144853-53-1
PubChem SID
162255792
PubChem CID
42618284

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B285735 external link Add to cart
PubChem 42618284 external link
Data Source Data ID Price
TRC
B285735 external link Add to cart Please log in.
Data Source Data ID
PubChem 42618284 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1277845  LogD (pH = 7.4) 2.1277845 
Log P 2.1277845  Molar Refractivity 120.3512 cm3
Polarizability 45.94125 Å3 Polar Surface Area 105.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Red Solid expand Show data source
Melting Point
198-199°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B285735 external link
Isatin sulfonamide analog as Caspase-3 inhibitors.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Thompson, C., et al.: Science, 267, 1456 (1995)
  • • Chu, W., et al.: J. Med. Chem., 48, 7637 (1995)
  • • Jana, S., et al.: Curr. Med. Chem., 14, 2369 (1995)
  • • Schoenberger, J., et al.: Curr. Med. Chem., 15, 187 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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