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164265946 molecular structure
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(2S)-8-(2-methoxyphenyl)-2-methyl-4-[4-(methylsulfanyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

ChemBase ID: 210036
Molecular Formular: C28H25N3O3S
Molecular Mass: 483.5814
Monoisotopic Mass: 483.16166268
SMILES and InChIs

SMILES:
[C@@]12(N(C(=O)N(C2=O)c2ccc(SC)cc2)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
Canonical SMILES:
CSc1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
InChI:
InChI=1S/C28H25N3O3S/c1-28-25-24(20-9-4-6-10-22(20)29-25)21(19-8-5-7-11-23(19)34-2)16-30(28)27(33)31(26(28)32)17-12-14-18(35-3)15-13-17/h4-15,21,29H,16H2,1-3H3/t21?,28-/m0/s1
InChIKey:
GMIKHIRTVYMWHV-QVWGJOIVSA-N

Cite this record

CBID:210036 http://www.chembase.cn/molecule-210036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-8-(2-methoxyphenyl)-2-methyl-4-[4-(methylsulfanyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
IUPAC Traditional name
(2S)-8-(2-methoxyphenyl)-2-methyl-4-[4-(methylsulfanyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
PubChem SID
164265946
PubChem CID
16403080

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403080 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.899626  H Acceptors
H Donor LogD (pH = 5.5) 5.05226 
LogD (pH = 7.4) 5.05226  Log P 5.05226 
Molar Refractivity 137.7506 cm3 Polarizability 54.110893 Å3
Polar Surface Area 65.64 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

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