![CAS 502764-57-0 2,5-Di(triMethyltin)thieno[3,2-b]thiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/502764-57-0.gif)
CAS RN: 502764-57-0
2,5-Di(triMethyltin)thieno[3,2-b]thiophene
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10 package records9 with current stock3 grade groups
- Product code: starshine_CAS502764-57-0
- Purity/Analytical Methods: >99.0%
502764-57-0 / trimethyl-(10-trimethylstannyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane
Basic Information
CAS
502764-57-0
Multi CAS
Yes
Molecular Formula
C14H20N2S4
Molecular Weight
521.900000
Exact Mass
521.876520
InChI
InChI=1S/C8H2S3.6CH3.2Sn/c1-3-9-7-5(1)11-6-2-4-10-8(6)7;;;;;;;;/h1-2H;6*1H3;;
InChIKey
QXENSTZDPRVXGG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
101.05
TPSA
84.7000
LogP / Solubility
WLOGP
5.27
MLOGP
4.67
XLogP3
5.27
Consensus LogP
5.07
Log S (ESOL)
-6.69
Class (ESOL)
Insoluble
Log S (Ali)
-7.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.66
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
1.5
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