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CID 30004947

PubChem CID
30004947
Structure
CID 30004947_small.png
Molecular Formula
Status
Non-live
Molecular Weight
424.9 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30004947.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one

2.1.2 InChI

InChI=1S/C22H17ClN2O3S/c1-14(20(26)15-8-10-16(23)11-9-15)29-22-24-19-7-3-2-6-18(19)21(27)25(22)13-17-5-4-12-28-17/h2-12,14H,13H2,1H3/t14-/m1/s1

2.1.3 InChIKey

BJHFWWXGCMGIRH-CQSZACIVSA-N

2.1.4 SMILES

C[C@H](C(=O)C1=CC=C(C=C1)Cl)SC2=NC3=CC=CC=C3C(=O)N2CC4=CC=CO4

2.2 Molecular Formula

C22H17ClN2O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
424.9 g/mol
Property Name
XLogP3-AA
Property Value
4.9
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
424.0648413 g/mol
Property Name
Monoisotopic Mass
Property Value
424.0648413 g/mol
Property Name
Topological Polar Surface Area
Property Value
88.2 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
650
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