An official website of the United States government

CID 27524463

PubChem CID
27524463
Structure
CID 27524463_small.png
Molecular Formula
Status
Non-live
Molecular Weight
407.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 27524463.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2S,3R,4R)-3-[[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

2.1.2 InChI

InChI=1S/C22H20N2O4S/c1-11-17(12-5-7-15(28-2)8-6-12)16(10-23)21(29-11)24-20(25)18-13-3-4-14(9-13)19(18)22(26)27/h3-8,13-14,18-19H,9H2,1-2H3,(H,24,25)(H,26,27)/p-1/t13-,14+,18+,19-/m0/s1

2.1.3 InChIKey

XBAKCWBZIKJPHO-RAKLQZGLSA-M

2.1.4 SMILES

CC1=C(C(=C(S1)NC(=O)[C@@H]2[C@@H]3C[C@H]([C@@H]2C(=O)[O-])C=C3)C#N)C4=CC=C(C=C4)OC

2.2 Molecular Formula

C22H19N2O4S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
407.5 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
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
407.10655327 g/mol
Property Name
Monoisotopic Mass
Property Value
407.10655327 g/mol
Property Name
Topological Polar Surface Area
Property Value
130 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
733
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