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CID 47335320

PubChem CID
47335320
Structure
CID 47335320_small.png
Molecular Formula
Status
Non-live
Molecular Weight
282.40 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47335320.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-N-[2-[methyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]butanamide

2.1.2 InChI

InChI=1S/C14H22N2O2S/c1-5-10(2)14(18)15-9-13(17)16(4)11(3)12-7-6-8-19-12/h6-8,10-11H,5,9H2,1-4H3,(H,15,18)

2.1.3 InChIKey

KLARTKAKMAKSLC-UHFFFAOYSA-N

2.1.4 SMILES

CCC(C)C(=O)NCC(=O)N(C)C(C)C1=CC=CS1

2.2 Molecular Formula

C14H22N2O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
282.40 g/mol
Property Name
XLogP3-AA
Property Value
2.1
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
6
Property Name
Exact Mass
Property Value
282.14019912 g/mol
Property Name
Monoisotopic Mass
Property Value
282.14019912 g/mol
Property Name
Topological Polar Surface Area
Property Value
77.7 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
323
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
2
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