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CID 43525577

PubChem CID
43525577
Structure
CID 43525577_small.png
Molecular Formula
Status
Non-live
Molecular Weight
336.9 g/mol
Dates
  • Create:
    2009-07-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 43525577.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(2-chlorophenyl)methyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

2.1.2 InChI

InChI=1S/C15H13ClN2OS2/c1-8-9(2)21-13-12(8)14(19)18(15(20)17-13)7-10-5-3-4-6-11(10)16/h3-6H,7H2,1-2H3,(H,17,20)

2.1.3 InChIKey

IUUFYHGHDAVKAZ-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(SC2=C1C(=O)N(C(=S)N2)CC3=CC=CC=C3Cl)C

2.2 Molecular Formula

C15H13ClN2OS2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
336.9 g/mol
Property Name
XLogP3-AA
Property Value
4.1
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
2
Property Name
Exact Mass
Property Value
336.0157831 g/mol
Property Name
Monoisotopic Mass
Property Value
336.0157831 g/mol
Property Name
Topological Polar Surface Area
Property Value
92.7 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
447
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