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methyl 2-[(1-methoxypropan-2-yl)sulfamoyl]-6-(3-phenylpropyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
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ChemBase ID:
322015
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Molecular Formular:
C22H30N2O5S2
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Molecular Mass:
466.614
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Monoisotopic Mass:
466.15961407
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SMILES and InChIs
SMILES:
c1(S(=O)(=O)NC(COC)C)c(c2c(s1)CN(CC2)CCCc1ccccc1)C(=O)OC
Canonical SMILES:
COCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)CCCc1ccccc1)C
InChI:
InChI=1S/C22H30N2O5S2/c1-16(15-28-2)23-31(26,27)22-20(21(25)29-3)18-11-13-24(14-19(18)30-22)12-7-10-17-8-5-4-6-9-17/h4-6,8-9,16,23H,7,10-15H2,1-3H3
InChIKey:
OQQZDMUCFIKUIA-UHFFFAOYSA-N
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Cite this record
CBID:322015 http://www.chembase.cn/molecule-322015.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 2-[(1-methoxypropan-2-yl)sulfamoyl]-6-(3-phenylpropyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
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IUPAC Traditional name
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methyl 2-[(1-methoxypropan-2-yl)sulfamoyl]-6-(3-phenylpropyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
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Synonyms
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methyl 2-{[(2-methoxy-1-methylethyl)amino]sulfonyl}-6-(3-phenylpropyl)-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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7.7876167
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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2.3424544
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LogD (pH = 7.4)
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3.4182277
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Log P
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3.3815148
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Molar Refractivity
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122.4709 cm3
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Polarizability
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48.10671 Å3
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Polar Surface Area
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84.94 Å2
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Rotatable Bonds
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10
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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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3.94
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LOG S
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-3.93
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Polar Surface Area
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84.94 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent