-
1-(pyridin-3-ylmethyl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrrolidin-2-one
-
ChemBase ID:
360264
-
Molecular Formular:
C18H19N3O2S
-
Molecular Mass:
341.42736
-
Monoisotopic Mass:
341.11979786
-
SMILES and InChIs
SMILES:
C1(C(=O)N2Cc3c(scc3)CC2)CN(C(=O)C1)Cc1cnccc1
Canonical SMILES:
O=C1CC(CN1Cc1cccnc1)C(=O)N1CCc2c(C1)ccs2
InChI:
InChI=1S/C18H19N3O2S/c22-17-8-15(12-21(17)10-13-2-1-5-19-9-13)18(23)20-6-3-16-14(11-20)4-7-24-16/h1-2,4-5,7,9,15H,3,6,8,10-12H2
InChIKey:
ACSXXCBGIABFSR-UHFFFAOYSA-N
-
Cite this record
CBID:360264 http://www.chembase.cn/molecule-360264.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-(pyridin-3-ylmethyl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrrolidin-2-one
|
|
|
IUPAC Traditional name
|
1-(pyridin-3-ylmethyl)-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrrolidin-2-one
|
|
|
Synonyms
|
4-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1-(3-pyridinylmethyl)-2-pyrrolidinone
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
|
3
|
H Donor
|
0
|
LogD (pH = 5.5)
|
0.7748976
|
LogD (pH = 7.4)
|
0.8461623
|
Log P
|
0.84717196
|
Molar Refractivity
|
92.2343 cm3
|
Polarizability
|
35.22498 Å3
|
Polar Surface Area
|
53.51 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
0
|
Log P
|
0.73
|
LOG S
|
-1.01
|
Polar Surface Area
|
53.51 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent