![CAS 1259977-97-3 3,4-Dihydro-9-benzyloxy-[1]benzothieno[2,3-f]-1,4-thiazepin-5(2H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB22640282.gif)
CAS RN: 1259977-97-3
3,4-Dihydro-9-benzyloxy-[1]benzothieno[2,3-f]-1,4-thiazepin-5(2H)-one
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260130 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1259977-97-3
- Purity/Analytical Methods: >99.0%
1259977-97-3 / 9-phenylmethoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one
Basic Information
CAS
1259977-97-3
Multi CAS
No
Molecular Formula
C18H15NO2S2
Molecular Weight
341.500000
Exact Mass
341.054421
SMILES
C1CSC2=C(C(=O)N1)SC3=C2C=C(C=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C18H15NO2S2/c20-18-17-16(22-9-8-19-18)14-10-13(6-7-15(14)23-17)21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,20)
InChIKey
IICIULLWQJHFOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
95.66
TPSA
38.33
LogP / Solubility
WLOGP
4.32
MLOGP
3.81
XLogP3
4.3
Consensus LogP
4.14
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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