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TSHR antagonist S37

CAT: 0931-T13216-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T13216-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217616-61-9
Target
TSH Receptor
Related Pathways
GPCR/G Protein
Purity
0.9835
Bioactivity
TSHR antagonist S37 is a selective and competitive antagonist of the thyrotropin receptor (TSHR) .
Smiles
O=C1C2C3C4C(C(C3)C2C(=O)N1C5=CC=CC=C5)SC6=C(C4C7=CC=CC=C7)SC(=O)N6
Molecular Formula
C25H20N2O3S2
Molecular Weight
460.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

TSHR antagonist S37
CAS Number1217616-61-9
PubChem CID23604673
IUPAC Name9,14-diphenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
Molecular FormulaC25H20N2O3S2
Molecular Weight460.6
XLogP3.8
Topological Polar Surface Area117
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count32
Formal Charge0
Complexity907
SMILES
C1C2C3C(C1C4C2C(=O)N(C4=O)C5=CC=CC=C5)SC6=C(C3C7=CC=CC=C7)SC(=O)N6
InChI
InChI=1S/C25H20N2O3S2/c28-23-18-14-11-15(19(18)24(29)27(23)13-9-5-2-6-10-13)20-17(14)16(12-7-3-1-4-8-12)21-22(31-20)26-25(30)32-21/h1-10,14-20H,11H2,(H,26,30)
InChIKey
YGFJFPYQZCZNIH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TSHR antagonist S37
CAS: 1217616-61-9
CID: 23604673
Formula: C25H20N2O3S2
MW: 460.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.6
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass460.09153485
Monoisotopic Mass460.09153485
Topological Polar Surface Area117 Ų
Heavy Atom Count32
Formal Charge0
Complexity907
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count7
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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