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5-[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

ChemBase ID: 450113
Molecular Formular: C16H20N4O4S
Molecular Mass: 364.4194
Monoisotopic Mass: 364.12052614
SMILES and InChIs

SMILES:
c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CC)c(c(c(=O)[nH]c1)C#N)C
Canonical SMILES:
CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c[nH]c(=O)c(c1C)C#N
InChI:
InChI=1S/C16H20N4O4S/c1-3-19-4-5-20(14-9-25(23,24)8-13(14)19)16(22)12-7-18-15(21)11(6-17)10(12)2/h7,13-14H,3-5,8-9H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
InChIKey:
GPFJBYGPQDFIBW-KGLIPLIRSA-N

Cite this record

CBID:450113 http://www.chembase.cn/molecule-450113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
IUPAC Traditional name
5-[(4aS,7aR)-4-ethyl-6,6-dioxo-hexahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
Synonyms
5-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 30676933 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 7.0124407  H Acceptors
H Donor LogD (pH = 5.5) -2.065051 
LogD (pH = 7.4) -2.3048322  Log P -1.9717745 
Molar Refractivity 90.7366 cm3 Polarizability 35.598907 Å3
Polar Surface Area 110.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.42  LOG S -2.22 
Polar Surface Area 114.34 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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