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CID 44251517

PubChem CID
44251517
Structure
CID 44251517_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
325.4 g/mol
Dates
  • Create:
    2009-11-12

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44251517.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one

2.1.2 InChI

InChI=1S/C18H19N3OS/c1-21(2)10-15-19-16-13-9-12(6-5-11-3-4-11)7-8-14(13)23-17(16)18(22)20-15/h5-9,11H,3-4,10H2,1-2H3,(H,19,20,22)/b6-5+

2.1.3 InChIKey

CPHAAKSWOQSYIW-AATRIKPKSA-N

2.1.4 SMILES

CN(C)CC1=NC(=O)C2=C(N1)C3=C(S2)C=CC(=C3)/C=C/C4CC4

2.2 Molecular Formula

C18H19N3OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
325.4 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
325.12488341 g/mol
Property Name
Monoisotopic Mass
Property Value
325.12488341 g/mol
Property Name
Topological Polar Surface Area
Property Value
72.9 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
540
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
1
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