![CAS 688353-45-9 N-(6-Methyl-2-benzothiazolyl)-2-[(3,4,6,7-tetrahydro-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)thio]-acetamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/688353-45-9.gif)
CAS RN: 688353-45-9
N-(6-Methyl-2-benzothiazolyl)-2-[(3,4,6,7-tetrahydro-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)thio]-acetamide
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS688353-45-9
- Purity/Analytical Methods: >99.0%
688353-45-9 / 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
Basic Information
CAS
688353-45-9
Multi CAS
No
Molecular Formula
C18H18N4O2S3
Molecular Weight
418.600000
Exact Mass
418.059189
InChI
InChI=1S/C18H18N4O2S3/c1-9-4-5-11-13(6-9)27-17(19-11)21-14(23)8-25-18-20-12-7-10(2)26-15(12)16(24)22(18)3/h4-6,10H,7-8H2,1-3H3,(H,19,21,23)
InChIKey
RBFDSBJDWZOTGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
1
Molar refractivity
112.21
TPSA
76.88
LogP / Solubility
WLOGP
3.47
MLOGP
3.08
XLogP3
3.7
Consensus LogP
3.42
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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