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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

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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

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 7.696477  H Acceptors
H Donor 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
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.8  LOG S -4.51 
Polar Surface Area 75.71 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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