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ML224

CAT: 0607-B4914-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-B4914-5Size:5 mg
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Description
selective TSHR inverse agonist
CAS Number
1338824-21-7
Field of Research
GPCR G protein TSH Receptor
Purity
0.98
Form
A solid
Solubility
insoluble in H2O; ≥17.05 mg/mL in DMSO; ≥2.4 mg/mL in EtOH with gentle warming and ultrasonic
Smiles
COC(C(COC1=C(C)C=C(NC(C)=O)C=C1C)=C2)=CC=C2C(NC3=C4C=CC=C3)N(C4=O)CC5=CC=CO5
Molecular Formula
C31H31N3O5
Molecular Weight
525.59
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

N-[4-[[5-[3-(2-furanylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]-3,5-dimethylphenyl]acetamide

N-[4-[[5-[3-(2-furanylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]-3,5-dimethylphenyl]acetamide is a member of quinazolines.

CAS Number1338824-21-7
PubChem CID50897809
IUPAC NameN-[4-[[5-[3-(furan-2-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]-3,5-dimethylphenyl]acetamide
Molecular FormulaC31H31N3O5
Molecular Weight525.6
XLogP4.7
Topological Polar Surface Area93
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity829
SMILES
CC1=CC(=CC(=C1OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CO5)OC)C)NC(=O)C
InChI
InChI=1S/C31H31N3O5/c1-19-14-24(32-21(3)35)15-20(2)29(19)39-18-23-16-22(11-12-28(23)37-4)30-33-27-10-6-5-9-26(27)31(36)34(30)17-25-8-7-13-38-25/h5-16,30,33H,17-18H2,1-4H3,(H,32,35)
InChIKey
BFTSWGYWHRJVNI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[4-[[5-[3-(2-furanylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]-3,5-dimethylphenyl]acetamide
CAS: 1338824-21-7
CID: 50897809
Formula: C31H31N3O5
MW: 525.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight525.6
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass525.22637110
Monoisotopic Mass525.22637110
Topological Polar Surface Area93 Ų
Heavy Atom Count39
Formal Charge0
Complexity829
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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