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CAT: 0607-B5799-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B5799-50Size:50 mg
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Description
threonine dehydrogenase (TDH) inhibitor
CAS Number
403718-45-6
Product Name Alternative
(S)-N-benzyl-4-oxo-2-thioxo-3-(3-(trifluoromethyl)phenyl)-2,3,4,4a-tetrahydroquinazoline-7-carboxamide
Field of Research
Metabolism Dehydrogenase
Purity
0.98
Form
White solid
Solubility
<22.77mg/ml in DMSO
Smiles
S=C(N=C1[C@@H]2C=CC(C(NCC3=CC=CC=C3)=O)=C1)N(C4=CC=CC(C(F)(F)F)=C4)C2=O
Molecular Formula
C23H16F3N3O2S
Molecular Weight
455.45
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

N-benzyl-4-oxo-2-thioxo-3-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CAS Number403718-45-6
PubChem CID5000754
IUPAC NameN-benzyl-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
Molecular FormulaC23H16F3N3O2S
Molecular Weight455.5
XLogP4.4
Topological Polar Surface Area93.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity726
SMILES
C1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)C(=O)N(C(=S)N3)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C23H16F3N3O2S/c24-23(25,26)16-7-4-8-17(12-16)29-21(31)18-10-9-15(11-19(18)28-22(29)32)20(30)27-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,27,30)(H,28,32)
InChIKey
IFNVTSPDMUUAFY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-benzyl-4-oxo-2-thioxo-3-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CAS: 403718-45-6
CID: 5000754
Formula: C23H16F3N3O2S
MW: 455.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.5
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass455.09153242
Monoisotopic Mass455.09153242
Topological Polar Surface Area93.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity726
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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