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CID 25557237

PubChem CID
25557237
Structure
CID 25557237_small.png
Molecular Formula
Status
Non-live
Molecular Weight
400.4 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25557237.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(6S)-3-amino-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]acetate

2.1.2 InChI

InChI=1S/C17H18F3N3O3S/c1-2-7-3-4-9-8(5-7)12(17(18,19)20)11-13(21)14(27-16(11)23-9)15(26)22-6-10(24)25/h7H,2-6,21H2,1H3,(H,22,26)(H,24,25)/p-1/t7-/m0/s1

2.1.3 InChIKey

FEVRTWJJTBZBHO-ZETCQYMHSA-M

2.1.4 SMILES

CC[C@H]1CCC2=C(C1)C(=C3C(=C(SC3=N2)C(=O)NCC(=O)[O-])N)C(F)(F)F

2.2 Molecular Formula

C17H17F3N3O3S-

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
4.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
400.09427207 g/mol
Property Name
Monoisotopic Mass
Property Value
400.09427207 g/mol
Property Name
Topological Polar Surface Area
Property Value
136 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
586
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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