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CID 32829335

PubChem CID
32829335
Structure
CID 32829335_small.png
Molecular Formula
Status
Non-live
Molecular Weight
337.2 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 32829335.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-N-[(5-chlorothiophen-2-yl)methyl]quinoline-4-carboxamide

2.1.2 InChI

InChI=1S/C15H10Cl2N2OS/c16-13-7-11(10-3-1-2-4-12(10)19-13)15(20)18-8-9-5-6-14(17)21-9/h1-7H,8H2,(H,18,20)

2.1.3 InChIKey

IXLRJTKAPYMAJK-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC=C2C(=C1)C(=CC(=N2)Cl)C(=O)NCC3=CC=C(S3)Cl

2.2 Molecular Formula

C15H10Cl2N2OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
337.2 g/mol
Property Name
XLogP3-AA
Property Value
4.6
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
3
Property Name
Exact Mass
Property Value
335.9890895 g/mol
Property Name
Monoisotopic Mass
Property Value
335.9890895 g/mol
Property Name
Topological Polar Surface Area
Property Value
70.2 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
385
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