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CID 46122304

PubChem CID
46122304
Structure
CID 46122304_small.png
Molecular Formula
Status
Non-live
Molecular Weight
522.7 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46122304.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-methyl-N-phenyl-6-[4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

2.1.2 InChI

InChI=1S/C31H30N4O2S/c1-20-27(30(37)34-23-11-6-3-7-12-23)28(35-17-8-18-38-31(35)32-20)22-13-15-24(16-14-22)33-29(36)26-19-25(26)21-9-4-2-5-10-21/h2-7,9-16,25-26,28H,8,17-19H2,1H3,(H,33,36)(H,34,37)/t25-,26?,28?/m0/s1

2.1.3 InChIKey

NZIBXBWSEMBUOR-MRNPYCGKSA-N

2.1.4 SMILES

CC1=C(C(N2CCCSC2=N1)C3=CC=C(C=C3)NC(=O)C4C[C@H]4C5=CC=CC=C5)C(=O)NC6=CC=CC=C6

2.2 Molecular Formula

C31H30N4O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
522.7 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
522.20894739 g/mol
Property Name
Monoisotopic Mass
Property Value
522.20894739 g/mol
Property Name
Topological Polar Surface Area
Property Value
99.1 A^2
Property Name
Heavy Atom Count
Property Value
38
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
944
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
2
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