CID 51424607
PubChem CID
51424607
Structure
Molecular Formula
Status
Non-live
Molecular Weight
415.9 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-pentan-2-yl]acetamide
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
ZPJBSKQWKALGAY-AWEZNQCLSA-N
Isomeric SMILES
CCC[C@H](C)NC(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=CC(=CC=C3)Cl
C21H22ClN3O2S
Property Name
Property Value
Reference
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
Old substance
CONTENTS