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methyl 6-[(4-acetylpiperazin-1-yl)methyl]-3-(2-phenylacetamido)thieno[2,3-b]pyridine-2-carboxylate

ChemBase ID: 322555
Molecular Formular: C24H26N4O4S
Molecular Mass: 466.55264
Monoisotopic Mass: 466.16747633
SMILES and InChIs

SMILES:
c1(c(c2c(s1)nc(CN1CCN(C(=O)C)CC1)cc2)NC(=O)Cc1ccccc1)C(=O)OC
Canonical SMILES:
COC(=O)c1sc2c(c1NC(=O)Cc1ccccc1)ccc(n2)CN1CCN(CC1)C(=O)C
InChI:
InChI=1S/C24H26N4O4S/c1-16(29)28-12-10-27(11-13-28)15-18-8-9-19-21(22(24(31)32-2)33-23(19)25-18)26-20(30)14-17-6-4-3-5-7-17/h3-9H,10-15H2,1-2H3,(H,26,30)
InChIKey:
IKNCKTSXBMSQBW-UHFFFAOYSA-N

Cite this record

CBID:322555 http://www.chembase.cn/molecule-322555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-[(4-acetylpiperazin-1-yl)methyl]-3-(2-phenylacetamido)thieno[2,3-b]pyridine-2-carboxylate
IUPAC Traditional name
methyl 6-[(4-acetylpiperazin-1-yl)methyl]-3-(2-phenylacetamido)thieno[2,3-b]pyridine-2-carboxylate
Synonyms
methyl 6-[(4-acetyl-1-piperazinyl)methyl]-3-[(phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11308318 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)
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 11.160638  H Acceptors
H Donor LogD (pH = 5.5) 2.7480886 
LogD (pH = 7.4) 2.950535  Log P 2.9539094 
Molar Refractivity 126.9299 cm3 Polarizability 48.77109 Å3
Polar Surface Area 91.84 Å2
Rotatable Bonds H Acceptors
H Donor Log P 2.45 
LOG S -2.87  Polar Surface Area 91.84 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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