TH1020

CAT: 0127-BUP02138-03Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP02138-03Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1841460-82-9

Purity

=98%

Smiles

C(c1ccccc1)n1c(Sc2ncnc3c4cccnc4sc23)nnc1-c1ccncc1

Chemical Information

TH1020

a Toll-like receptor 5 antagonist; structure in first source

CAS Number	1841460-82-9
PubChem CID	124203921
IUPAC Name	6-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
Molecular Formula	C23H15N7S2
Molecular Weight	453.5
XLogP	4.3
Topological Polar Surface Area	136
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	32
Formal Charge	0
Complexity	615

SMILES

C1=CC=C(C=C1)CN2C(=NN=C2SC3=NC=NC4=C3SC5=C4C=CC=N5)C6=CC=NC=C6

InChI

InChI=1S/C23H15N7S2/c1-2-5-15(6-3-1)13-30-20(16-8-11-24-12-9-16)28-29-23(30)32-22-19-18(26-14-27-22)17-7-4-10-25-21(17)31-19/h1-12,14H,13H2

InChIKey

CBBXTGWSGPEJEE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1841460-82-9

CID: 124203921

Formula: C23H15N7S2

MW: 453.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	453.5
XLogP3	4.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	453.08303586
Monoisotopic Mass	453.08303586
Topological Polar Surface Area	136 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	615
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP06524-01	TH1760
BUP08874-01	TH1085