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methyl 6-[(2-fluorophenyl)methyl]-2-[(propan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

ChemBase ID: 866131
Molecular Formular: C19H23FN2O4S2
Molecular Mass: 426.5253232
Monoisotopic Mass: 426.10832745
SMILES and InChIs

SMILES:
c1(S(=O)(=O)NC(C)C)c(c2c(s1)CN(Cc1c(F)cccc1)CC2)C(=O)OC
Canonical SMILES:
COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC(C)C)Cc1ccccc1F
InChI:
InChI=1S/C19H23FN2O4S2/c1-12(2)21-28(24,25)19-17(18(23)26-3)14-8-9-22(11-16(14)27-19)10-13-6-4-5-7-15(13)20/h4-7,12,21H,8-11H2,1-3H3
InChIKey:
JVNYPLFZGLWXNU-UHFFFAOYSA-N

Cite this record

CBID:866131 http://www.chembase.cn/molecule-866131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-[(2-fluorophenyl)methyl]-2-[(propan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
IUPAC Traditional name
methyl 6-[(2-fluorophenyl)methyl]-2-(isopropylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
Synonyms
methyl 6-(2-fluorobenzyl)-2-[(isopropylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66800784 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 7.705428  H Acceptors
H Donor LogD (pH = 5.5) 3.2825506 
LogD (pH = 7.4) 3.3520024  Log P 3.5071502 
Molar Refractivity 107.0364 cm3 Polarizability 41.68274 Å3
Polar Surface Area 75.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.66  LOG S -3.41 
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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