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CID 45313275

PubChem CID
45313275
Structure
CID 45313275_small.png
Molecular Formula
Status
Non-live
Molecular Weight
382.5 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45313275.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid

2.1.2 InChI

InChI=1S/C21H22N2O3S/c1-21(20(25)26,14-8-4-2-5-9-14)12-18(24)23-19-16(13-22)15-10-6-3-7-11-17(15)27-19/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,23,24)(H,25,26)

2.1.3 InChIKey

OPPYHZCNHNYAET-UHFFFAOYSA-N

2.1.4 SMILES

CC(CC(=O)NC1=C(C2=C(S1)CCCCC2)C#N)(C3=CC=CC=C3)C(=O)O

2.2 Molecular Formula

C21H22N2O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
382.5 g/mol
Property Name
XLogP3-AA
Property Value
4.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
382.13511374 g/mol
Property Name
Monoisotopic Mass
Property Value
382.13511374 g/mol
Property Name
Topological Polar Surface Area
Property Value
118 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
610
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