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methyl 6-(1-benzofuran-2-carbonyl)-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
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ChemBase ID:
460033
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Molecular Formular:
C21H20N2O6S2
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Molecular Mass:
460.5233
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Monoisotopic Mass:
460.07627837
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SMILES and InChIs
SMILES:
c1(c(c2c(s1)CN(C(=O)c1oc3c(c1)cccc3)CC2)C(=O)OC)S(=O)(=O)NCC=C
Canonical SMILES:
C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1cc2c(o1)cccc2
InChI:
InChI=1S/C21H20N2O6S2/c1-3-9-22-31(26,27)21-18(20(25)28-2)14-8-10-23(12-17(14)30-21)19(24)16-11-13-6-4-5-7-15(13)29-16/h3-7,11,22H,1,8-10,12H2,2H3
InChIKey:
GHLBJZOGUTXOHF-UHFFFAOYSA-N
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Cite this record
CBID:460033 http://www.chembase.cn/molecule-460033.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 6-(1-benzofuran-2-carbonyl)-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
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IUPAC Traditional name
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methyl 6-(1-benzofuran-2-carbonyl)-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
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Synonyms
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methyl 2-[(allylamino)sulfonyl]-6-(1-benzofuran-2-ylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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7.6546655
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.755351
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LogD (pH = 7.4)
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2.5926476
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Log P
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2.7580354
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Molar Refractivity
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115.863 cm3
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Polarizability
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45.68718 Å3
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Polar Surface Area
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105.92 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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1
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Log P
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3.46
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LOG S
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-5.16
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Polar Surface Area
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105.92 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent