-
methyl 2-(tert-butylsulfamoyl)-6-{[3-(trifluoromethyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
-
ChemBase ID:
420066
-
Molecular Formular:
C21H25F3N2O4S2
-
Molecular Mass:
490.5594096
-
Monoisotopic Mass:
490.12078395
-
SMILES and InChIs
SMILES:
c1(S(=O)(=O)NC(C)(C)C)c(c2c(s1)CN(Cc1cc(C(F)(F)F)ccc1)CC2)C(=O)OC
Canonical SMILES:
COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC(C)(C)C)Cc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C21H25F3N2O4S2/c1-20(2,3)25-32(28,29)19-17(18(27)30-4)15-8-9-26(12-16(15)31-19)11-13-6-5-7-14(10-13)21(22,23)24/h5-7,10,25H,8-9,11-12H2,1-4H3
InChIKey:
YTUXKKHAEKCASN-UHFFFAOYSA-N
-
Cite this record
CBID:420066 http://www.chembase.cn/molecule-420066.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
methyl 2-(tert-butylsulfamoyl)-6-{[3-(trifluoromethyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
|
|
|
IUPAC Traditional name
|
methyl 2-(tert-butylsulfamoyl)-6-{[3-(trifluoromethyl)phenyl]methyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
|
|
|
Synonyms
|
methyl 2-[(tert-butylamino)sulfonyl]-6-[3-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
7.696477
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
4.278643
|
LogD (pH = 7.4)
|
4.3647
|
Log P
|
4.5228734
|
Molar Refractivity
|
117.4319 cm3
|
Polarizability
|
44.95945 Å3
|
Polar Surface Area
|
75.71 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
6
|
H Donor
|
1
|
Log P
|
4.8
|
LOG S
|
-4.51
|
Polar Surface Area
|
75.71 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent