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CID 31893185

PubChem CID
31893185
Structure
CID 31893185_small.png
Molecular Formula
Status
Non-live
Molecular Weight
370.5 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 31893185.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

2.1.2 InChI

InChI=1S/C17H14N4O2S2/c1-9-3-4-10(2)14-13(9)20-17(25-14)19-12(22)7-21-8-18-15-11(16(21)23)5-6-24-15/h3-6,8H,7H2,1-2H3,(H,19,20,22)

2.1.3 InChIKey

BPQREEJMAZUHPJ-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C2C(=C(C=C1)C)SC(=N2)NC(=O)CN3C=NC4=C(C3=O)C=CS4

2.2 Molecular Formula

C17H14N4O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
370.5 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
370.05581805 g/mol
Property Name
Monoisotopic Mass
Property Value
370.05581805 g/mol
Property Name
Topological Polar Surface Area
Property Value
131 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
587
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