CID 44251517
PubChem CID
44251517
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
325.4 g/mol
Dates
- Create:2009-11-12
Chemical Structure Depiction
8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one
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+
CPHAAKSWOQSYIW-AATRIKPKSA-N
CN(C)CC1=NC(=O)C2=C(N1)C3=C(S2)C=CC(=C3)/C=C/C4CC4
C18H19N3OS
Property Name
Property Value
Reference
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
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CONTENTS