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CID 47407551

PubChem CID
47407551
Structure
CID 47407551_small.png
Molecular Formula
Status
Non-live
Molecular Weight
293.4 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47407551.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

2.1.2 InChI

InChI=1S/C16H23NO2S/c18-16(17-11-13-7-4-5-9-19-13)15-10-12-6-2-1-3-8-14(12)20-15/h10,13H,1-9,11H2,(H,17,18)

2.1.3 InChIKey

SDRHNKXCUPWNFF-UHFFFAOYSA-N

2.1.4 SMILES

C1CCC2=C(CC1)SC(=C2)C(=O)NCC3CCCCO3

2.2 Molecular Formula

C16H23NO2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
293.4 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
3
Property Name
Exact Mass
Property Value
293.14495015 g/mol
Property Name
Monoisotopic Mass
Property Value
293.14495015 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.6 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
336
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

5 Information Sources

CONTENTS