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164251547 molecular structure
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(8S)-6-[(E)-{[4-(methylsulfanyl)phenyl]methylidene}amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

ChemBase ID: 195637
Molecular Formular: C22H20N4O2S
Molecular Mass: 404.4848
Monoisotopic Mass: 404.1306969
SMILES and InChIs

SMILES:
N12[C@H](C(=O)N(CC1=O)/N=C/c1ccc(SC)cc1)Cc1c([nH]c3c1cccc3)C2
Canonical SMILES:
CSc1ccc(cc1)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
InChI:
InChI=1S/C22H20N4O2S/c1-29-15-8-6-14(7-9-15)11-23-26-13-21(27)25-12-19-17(10-20(25)22(26)28)16-4-2-3-5-18(16)24-19/h2-9,11,20,24H,10,12-13H2,1H3/b23-11+/t20-/m0/s1
InChIKey:
GIPQXLKABZTPAE-BLXMRYOQSA-N

Cite this record

CBID:195637 http://www.chembase.cn/molecule-195637.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S)-6-[(E)-{[4-(methylsulfanyl)phenyl]methylidene}amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
IUPAC Traditional name
(8S)-6-[(E)-{[4-(methylsulfanyl)phenyl]methylidene}amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem SID
164251547
PubChem CID
9560522

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9560522 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.228617  H Acceptors
H Donor LogD (pH = 5.5) 2.7755907 
LogD (pH = 7.4) 2.7756555  Log P 2.7756565 
Molar Refractivity 114.9932 cm3 Polarizability 44.570408 Å3
Polar Surface Area 68.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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