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CID 51424607

PubChem CID
51424607
Structure
CID 51424607_small.png
Molecular Formula
Status
Non-live
Molecular Weight
415.9 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51424607.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-pentan-2-yl]acetamide

2.1.2 InChI

InChI=1S/C21H22ClN3O2S/c1-3-7-14(2)23-19(26)13-28-21-24-18-11-5-4-10-17(18)20(27)25(21)16-9-6-8-15(22)12-16/h4-6,8-12,14H,3,7,13H2,1-2H3,(H,23,26)/t14-/m0/s1

2.1.3 InChIKey

ZPJBSKQWKALGAY-AWEZNQCLSA-N

2.1.4 SMILES

Isomeric SMILES
CCC[C@H](C)NC(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=CC(=CC=C3)Cl

2.2 Molecular Formula

C21H22ClN3O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
415.9 g/mol
Property Name
XLogP3-AA
Property Value
5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
415.1121258 g/mol
Property Name
Monoisotopic Mass
Property Value
415.1121258 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.1A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
600
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