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A-850002

CAT: 0013-GTR19195987-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195987-03Size:100 mg
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Description
A-850002 is a bioactive small molecule compound utilized in biochemical research. It serves as a tool compound for investigating biological pathways in both in vitro assays and in vivo experimental models, supporting studies in pharmacology and molecular biology.
CAS Number
869802-73-3
Field of Research
Neuroscience
Smiles
O=C1C=2SC3=CN=CC (=C3C2N=CN1C4=CC=C (C=C4) C) N (C) C
Molecular Formula
C18H16N4OS
Molecular Weight
336.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

A-850002
CAS Number869802-73-3
PubChem CID11515548
IUPAC Name13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
Molecular FormulaC18H16N4OS
Molecular Weight336.4
XLogP3.2
Topological Polar Surface Area77
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity517
SMILES
CC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=C3C(=CN=C4)N(C)C
InChI
InChI=1S/C18H16N4OS/c1-11-4-6-12(7-5-11)22-10-20-16-15-13(21(2)3)8-19-9-14(15)24-17(16)18(22)23/h4-10H,1-3H3
InChIKey
LPWKFUVWWQYLOD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A-850002
CAS: 869802-73-3
CID: 11515548
Formula: C18H16N4OS
MW: 336.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.4
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass336.10448232
Monoisotopic Mass336.10448232
Topological Polar Surface Area77 Ų
Heavy Atom Count24
Formal Charge0
Complexity517
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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