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UT-B-IN-1

CAT: 0607-BA7071-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA7071-1Size:1 mg
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CAS Number
892742-76-6
Form
A solid
Molecular Formula
C20H17N5O2S3
Molecular Weight
455.58
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

UT-B-IN-1
CAS Number892742-76-6
PubChem CID16019476
IUPAC Name10-(4-ethylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
Molecular FormulaC20H17N5O2S3
Molecular Weight455.6
XLogP4.3
Topological Polar Surface Area154
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity697
SMILES
CCC1=CC=C(C=C1)S(=O)(=O)C2=C3N=C(C4=C(N3N=N2)C=CS4)NCC5=CC=CS5
InChI
InChI=1S/C20H17N5O2S3/c1-2-13-5-7-15(8-6-13)30(26,27)20-19-22-18(21-12-14-4-3-10-28-14)17-16(9-11-29-17)25(19)24-23-20/h3-11H,2,12H2,1H3,(H,21,22)
InChIKey
UYFZCWXRMHSLTC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of UT-B-IN-1
CAS: 892742-76-6
CID: 16019476
Formula: C20H17N5O2S3
MW: 455.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.6
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass455.05443832
Monoisotopic Mass455.05443832
Topological Polar Surface Area154 Ų
Heavy Atom Count30
Formal Charge0
Complexity697
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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