CID 27524463
PubChem CID
27524463
Structure
Molecular Formula
Status
Non-live
Molecular Weight
407.5 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
(1S,2S,3R,4R)-3-[[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
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
XBAKCWBZIKJPHO-RAKLQZGLSA-M
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
C22H19N2O4S-
Property Name
Property Value
Reference
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
Old substance
Old substance
CONTENTS