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CAS 2169310-99-8 methyl 1,2,3,9b-tetrahydrobenzo[c]thieno[2,1-e]isothiazole-8-carboxylate 4-oxide molecular structure lightbox
CAS RN: 2169310-99-8

methyl 1,2,3,9b-tetrahydrobenzo[c]thieno[2,1-e]isothiazole-8-carboxylate 4-oxide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250514 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2169310-99-8
  • Purity/Analytical Methods: >99.0%
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2169310-99-8 / methyl 6-oxo-6lambda6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-11-carboxylate

Standard CAS: 2169310-99-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2169310-99-8
Multi CAS
No
Molecular Formula
C12H13NO3S
Molecular Weight
251.300000
Exact Mass
251.061614
SMILES
COC(=O)C1=CC2=C(C=C1)N=S3(=O)C2CCC3
InChI
InChI=1S/C12H13NO3S/c1-16-12(14)8-4-5-10-9(7-8)11-3-2-6-17(11,15)13-10/h4-5,7,11H,2-3,6H2,1H3
InChIKey
GZPYXWUMHAORFV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
64.85
TPSA
55.73

LogP / Solubility

WLOGP
2.42
MLOGP
2.14
XLogP3
2
Consensus LogP
2.19
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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