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162103605 molecular structure
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2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxo-1,4-dihydroquinolin-8-yl]-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl}acetamide

ChemBase ID: 71191
Molecular Formular: C33H35N5O3S
Molecular Mass: 581.7277
Monoisotopic Mass: 581.24606101
SMILES and InChIs

SMILES:
C(=O)(CN1CCN(CC1)CC)Nc1c2c(sc3c2cccc3)c(cc1)c1cccc2c(=O)cc([nH]c12)N1CCOCC1
Canonical SMILES:
CCN1CCN(CC1)CC(=O)Nc1ccc(c2c1c1ccccc1s2)c1cccc2c1[nH]c(cc2=O)N1CCOCC1
InChI:
InChI=1S/C33H35N5O3S/c1-2-36-12-14-37(15-13-36)21-30(40)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(39)20-29(35-32(22)24)38-16-18-41-19-17-38/h3-11,20H,2,12-19,21H2,1H3,(H,34,40)(H,35,39)
InChIKey:
FKOYASIKYGJOEG-UHFFFAOYSA-N

Cite this record

CBID:71191 http://www.chembase.cn/molecule-71191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxo-1,4-dihydroquinolin-8-yl]-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl}acetamide
IUPAC Traditional name
2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxo-1H-quinolin-8-yl]-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl}acetamide
Synonyms
2-(4-Ethyl-piperazin-1-yl)-N-[4-(2-morpholin-4-yl-4-oxo-1,4-dihydro-quinolin-8-yl)-dibenzothiophen-1-yl]-acetamide
PubChem SID
162103605
PubChem CID
49858248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
076784 external link Add to cart Please log in.
Data Source Data ID
PubChem 49858248 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.795169  H Acceptors
H Donor LogD (pH = 5.5) 2.5870953 
LogD (pH = 7.4) 4.3918695  Log P 4.997828 
Molar Refractivity 180.8998 cm3 Polarizability 67.47362 Å3
Polar Surface Area 77.15 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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