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CID 38849808

PubChem CID
38849808
Structure
CID 38849808_small.png
Molecular Formula
Status
Non-live
Molecular Weight
448.5 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 38849808.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

2.1.2 InChI

InChI=1S/C22H16N4O3S2/c1-29-14-7-8-16-18(9-14)31-22(24-16)25-19(27)11-26-12-23-20-15(21(26)28)10-17(30-20)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,24,25,27)

2.1.3 InChIKey

HUCDZPLSHMMWPX-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC2=C(C=C1)N=C(S2)NC(=O)CN3C=NC4=C(C3=O)C=C(S4)C5=CC=CC=C5

2.2 Molecular Formula

C22H16N4O3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
448.5 g/mol
Property Name
XLogP3-AA
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
448.06638273 g/mol
Property Name
Monoisotopic Mass
Property Value
448.06638273 g/mol
Property Name
Topological Polar Surface Area
Property Value
140 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
717
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS