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4-[(2-chlorophenyl)methyl]-11-(morpholin-4-yl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

ChemBase ID: 324022
Molecular Formular: C21H22ClN3O2S
Molecular Mass: 415.93628
Monoisotopic Mass: 415.11212564
SMILES and InChIs

SMILES:
c12c(ncn(c1=O)Cc1c(Cl)cccc1)sc1c2CCC(C1)N1CCOCC1
Canonical SMILES:
Clc1ccccc1Cn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCOCC1
InChI:
InChI=1S/C21H22ClN3O2S/c22-17-4-2-1-3-14(17)12-25-13-23-20-19(21(25)26)16-6-5-15(11-18(16)28-20)24-7-9-27-10-8-24/h1-4,13,15H,5-12H2
InChIKey:
VUSVDPQNXALZOR-UHFFFAOYSA-N

Cite this record

CBID:324022 http://www.chembase.cn/molecule-324022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2-chlorophenyl)methyl]-11-(morpholin-4-yl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
IUPAC Traditional name
4-[(2-chlorophenyl)methyl]-11-(morpholin-4-yl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
Synonyms
3-(2-chlorobenzyl)-7-(4-morpholinyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.5377164  LogD (pH = 7.4) 3.8019607 
Log P 3.9115949  Molar Refractivity 113.3267 cm3
Polarizability 42.326958 Å3 Polar Surface Area 45.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.07  LOG S -3.16 
Polar Surface Area 47.36 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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