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Deschlorometizolam

CAT: 0931-TYD-02544-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-02544-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
40054-74-8
Target
Others
Related Pathways
Others
Bioactivity
Deschlorometizolam is a thienodiazepine compound.
Smiles
N=1N=C2N(C1)C=3SC(=CC3C(=NC2)C=4C=CC=CC4)CC
Molecular Formula
C16H14N4S
Molecular Weight
294.37
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Hed56F543A
CAS Number40054-74-8
PubChem CID12434316
IUPAC Name4-ethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
Molecular FormulaC16H14N4S
Molecular Weight294.4
XLogP3
Topological Polar Surface Area71.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity407
SMILES
CCC1=CC2=C(S1)N3C=NN=C3CN=C2C4=CC=CC=C4
InChI
InChI=1S/C16H14N4S/c1-2-12-8-13-15(11-6-4-3-5-7-11)17-9-14-19-18-10-20(14)16(13)21-12/h3-8,10H,2,9H2,1H3
InChIKey
SEGVEKZSDLRIRZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hed56F543A
CAS: 40054-74-8
CID: 12434316
Formula: C16H14N4S
MW: 294.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight294.4
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass294.09391764
Monoisotopic Mass294.09391764
Topological Polar Surface Area71.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity407
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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