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CID 51730001

PubChem CID
51730001
Structure
CID 51730001_small.png
Molecular Formula
Status
Non-live
Molecular Weight
400.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51730001.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S,3S,4S)-3-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

2.1.2 InChI

InChI=1S/C20H19NO6S/c1-2-26-20(25)16-12(13-4-3-7-27-13)9-28-18(16)21-17(22)14-10-5-6-11(8-10)15(14)19(23)24/h3-7,9-11,14-15H,2,8H2,1H3,(H,21,22)(H,23,24)/p-1/t10-,11+,14+,15+/m1/s1

2.1.3 InChIKey

IMFUQJQXYOLUHK-PKIAMQTDSA-M

2.1.4 SMILES

CCOC(=O)C1=C(SC=C1C2=CC=CO2)NC(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C(=O)[O-])C=C4

2.2 Molecular Formula

C20H18NO6S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
400.4 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
400.08548347 g/mol
Property Name
Monoisotopic Mass
Property Value
400.08548347 g/mol
Property Name
Topological Polar Surface Area
Property Value
137 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
676
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
4
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