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CID 51391115

PubChem CID
51391115
Structure
CID 51391115_small.png
Molecular Formula
Status
Non-live
Molecular Weight
378.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51391115.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 12-methyl-4-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

2.1.2 InChI

InChI=1S/C20H18N4O2S/c1-10-4-6-12(7-5-10)13-8-14(13)17-22-18-15-11(2)16(20(25)26-3)27-19(15)21-9-24(18)23-17/h4-7,9,13-14H,8H2,1-3H3/t13-,14-/m1/s1

2.1.3 InChIKey

KUSNVBHADIGVQQ-ZIAGYGMSSA-N

2.1.4 SMILES

CC1=CC=C(C=C1)[C@H]2C[C@H]2C3=NN4C=NC5=C(C4=N3)C(=C(S5)C(=O)OC)C

2.2 Molecular Formula

C20H18N4O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
378.4 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
378.11504700 g/mol
Property Name
Monoisotopic Mass
Property Value
378.11504700 g/mol
Property Name
Topological Polar Surface Area
Property Value
97.6 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
584
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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