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Oprea1_398926,,, :Molecular Weight506.550163 [g/mol]Molecular Formul

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摘 要:Oprea1_398926,,, :Molecular Weight506.550163 [g/mol]Molecular FormulaC29H19FN4O2SXLogP4H-Bond Donor0H-Bond Acceptor6Rotatable Bond Count5Exact Mass506.121275MonoIsotopic Mass506.121275Topological Polar Surface Area66.5Heavy Atom Count37Formal Charg
[Synonyms]
Oprea1_398926


Properties Computed from Structure:Molecular Weight506.550163 [g/mol]Molecular FormulaC29H19FN4O2SXLogP4H-Bond Donor0H-Bond Acceptor6Rotatable Bond Count5Exact Mass506.121275MonoIsotopic Mass506.121275Topological Polar Surface Area66.5Heavy Atom Count37Formal Charge0Complexity916Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count1Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 3-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-5-
phenylthieno[3,2-e]pyrimidin-4-one
Canonical SMILES: CC1=C(N2C=CC=CC2=C1C=NN3C=NC4=C(C3=O)C(=CS4)C5=CC=CC=C5)C(=O)C6=CC=C(C=
C6)F
InChI: InChI=1/C29H19FN4O2S/c1-18-22(24-9-5-6-14-33(24)26(18)27(35)20-10-12-21
(30)13-11-20)15-32-34-17-31-28-25(29(34)36)23(16-37-28)19-7-3-2-4-8-19/
h2-17H,1H3


Compound Info:CID: 2347478  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 6 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   ChemBank ( 1 )
SID: 47828944 - External ID: Oprea1_398926

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID: 30436203 - External ID: 1753687

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 6010442 - External ID: 6570432

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2347478Molecular Weight506.550163 [g/mol]Molecular FormulaC29H19FN4O2SXLogP4H-Bond Donor0H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
Oprea1_398926,,,   :Molecular Weight506.550163 [g/mol]Molecular Formul

[ Properties Computed from Structure]
Molecular Weight506.550163 [g/mol]
Molecular FormulaC29H19FN4O2S
XLogP4
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count5
Exact Mass506.121275
MonoIsotopic Mass506.121275
Topological Polar Surface Area66.5
Heavy Atom Count37
Formal Charge0
Complexity916
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-5-
phenylthieno[3,2-e]pyrimidin-4-one
Canonical SMILES: CC1=C(N2C=CC=CC2=C1C=NN3C=NC4=C(C3=O)C(=CS4)C5=CC=CC=C5)C(=O)C6=CC=C(C=
C6)F
InChI: InChI=1/C29H19FN4O2S/c1-18-22(24-9-5-6-14-33(24)26(18)27(35)20-10-12-21
(30)13-11-20)15-32-34-17-31-28-25(29(34)36)23(16-37-28)19-7-3-2-4-8-19/
h2-17H,1H3

 
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