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11-{[(2,6-difluorophenyl)methyl]amino}-4-(quinolin-3-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

ChemBase ID: 321805
Molecular Formular: C27H22F2N4OS
Molecular Mass: 488.5515864
Monoisotopic Mass: 488.14823878
SMILES and InChIs

SMILES:
c12c(ncn(c1=O)Cc1cc3c(nc1)cccc3)sc1c2CCC(C1)NCc1c(F)cccc1F
Canonical SMILES:
Fc1cccc(c1CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cnc2c(c1)cccc2)F
InChI:
InChI=1S/C27H22F2N4OS/c28-21-5-3-6-22(29)20(21)13-30-18-8-9-19-24(11-18)35-26-25(19)27(34)33(15-32-26)14-16-10-17-4-1-2-7-23(17)31-12-16/h1-7,10,12,15,18,30H,8-9,11,13-14H2
InChIKey:
VYVXJGZUTOWIFA-UHFFFAOYSA-N

Cite this record

CBID:321805 http://www.chembase.cn/molecule-321805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
11-{[(2,6-difluorophenyl)methyl]amino}-4-(quinolin-3-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
IUPAC Traditional name
11-{[(2,6-difluorophenyl)methyl]amino}-4-(quinolin-3-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
Synonyms
7-[(2,6-difluorobenzyl)amino]-3-(3-quinolinylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11198705 external link Add to cart
Data Source Data ID Price
ChemBridge
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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) 2.5308952  LogD (pH = 7.4) 4.2410765 
Log P 5.3105345  Molar Refractivity 133.1194 cm3
Polarizability 50.45214 Å3 Polar Surface Area 57.59 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 3.95  LOG S -6.57 
Polar Surface Area 59.81 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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