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methyl 6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate

ChemBase ID: 370527
Molecular Formular: C22H22N4O4S2
Molecular Mass: 470.56448
Monoisotopic Mass: 470.1082472
SMILES and InChIs

SMILES:
c1(c(c2c(s1)nc(CN(C(c1nocc1)C)C)cc2)NC(=O)c1sc(cc1)C)C(=O)OC
Canonical SMILES:
COC(=O)c1sc2c(c1NC(=O)c1ccc(s1)C)ccc(n2)CN(C(c1nocc1)C)C
InChI:
InChI=1S/C22H22N4O4S2/c1-12-5-8-17(31-12)20(27)24-18-15-7-6-14(23-21(15)32-19(18)22(28)29-4)11-26(3)13(2)16-9-10-30-25-16/h5-10,13H,11H2,1-4H3,(H,24,27)
InChIKey:
QPBLFFJKFKEFKI-UHFFFAOYSA-N

Cite this record

CBID:370527 http://www.chembase.cn/molecule-370527.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
IUPAC Traditional name
methyl 6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
Synonyms
methyl 6-{[[1-(3-isoxazolyl)ethyl](methyl)amino]methyl}-3-{[(5-methyl-2-thienyl)carbonyl]amino}thieno[2,3-b]pyridine-2-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.514676  H Acceptors
H Donor LogD (pH = 5.5) 4.710014 
LogD (pH = 7.4) 5.183366  Log P 5.1977267 
Molar Refractivity 124.5297 cm3 Polarizability 46.96173 Å3
Polar Surface Area 97.56 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 2.77  LOG S -4.7 
Polar Surface Area 97.56 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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