![CAS 34580-20-6 10H-BENZO[4,5]CYCLOHEPTA[1,2-B]THIOPHEN-10-ONE,4,9-DIHYDRO-4-(4-PIPERIDINYLIDENE)-(WXG03416) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/34580-20-6.gif)
CAS RN: 34580-20-6
10H-BENZO[4,5]CYCLOHEPTA[1,2-B]THIOPHEN-10-ONE,4,9-DIHYDRO-4-(4-PIPERIDINYLIDENE)-(WXG03416)
- Product code: SSC-141070
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g
- Available purity: >95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
34580-20-6 / 2-piperidin-4-ylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
Basic Information
CAS
34580-20-6
Multi CAS
No
Molecular Formula
C18H17NOS
Molecular Weight
295.400000
Exact Mass
295.103085
InChI
InChI=1S/C18H17NOS/c20-16-11-13-3-1-2-4-14(13)17(12-5-8-19-9-6-12)15-7-10-21-18(15)16/h1-4,7,10,19H,5-6,8-9,11H2
InChIKey
IYSYPCSSDZBWHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.28
H-bond acceptors
3
H-bond donors
1
Molar refractivity
86.92
TPSA
29.1
LogP / Solubility
WLOGP
3.67
MLOGP
3.24
XLogP3
2.8
Consensus LogP
3.24
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91
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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