CID 43525913
PubChem CID
43525913
Structure
Molecular Formula
Status
Non-live
Molecular Weight
317.4 g/mol
Dates
- Create:2009-07-21
Chemical Structure Depiction
5,6-dimethyl-3-(1-pyridin-4-ylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
InChI=1S/C15H15N3OS2/c1-8-10(3)21-13-12(8)14(19)18(15(20)17-13)9(2)11-4-6-16-7-5-11/h4-7,9H,1-3H3,(H,17,20)
NLQMCTUELJFGBG-UHFFFAOYSA-N
CC1=C(SC2=C1C(=O)N(C(=S)N2)C(C)C3=CC=NC=C3)C
C15H15N3OS2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
317.4 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
317.06565446 g/mol
Property Name
Monoisotopic Mass
Property Value
317.06565446 g/mol
Property Name
Topological Polar Surface Area
Property Value
106 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
439
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
1
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
Old substance
Old substance
Old substance
CONTENTS