![CAS 1313395-18-4 14H-Benzo[c]benzo[4,5]thieno[2,3-a]carbazole molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5893-jpgcontextbwfzdgvyfhjvb3r8mzc3odj8aw1hz2uvanblz3xoy2qvadhllzg5mjkymjixotcynzgvqju4otmuanbnfgqxnjhjywfjy2qxndi1mjk5y2fmzjq2mwzjnzm0nzc1mgy4y2q5ytrjzdvhztvkzjrmmzc4ztg1nmu1zwu1yzk.jpeg)
CAS RN: 1313395-18-4
14H-Benzo[c]benzo[4,5]thieno[2,3-a]carbazole
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTB5893
- Purity/Analytical Methods: >98.0%(HPLC)(N)
1313395-18-4 / 3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
Basic Information
CAS
1313395-18-4
Multi CAS
No
Molecular Formula
C22H13NS
Molecular Weight
323.400000
Exact Mass
323.076871
SMILES
C1=CC=C2C(=C1)C3=C(C4=C2C5=CC=CC=C5S4)NC6=CC=CC=C63
InChI
InChI=1S/C22H13NS/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)23-21(19)22-20(14)16-10-4-6-12-18(16)24-22/h1-12,23H
InChIKey
RSQSESGFUZXJNM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
24
H-bond acceptors
1
H-bond donors
1
Molar refractivity
106.2
TPSA
15.79
LogP / Solubility
WLOGP
6.84
MLOGP
6.04
XLogP3
6.1
Consensus LogP
6.33
Log S (ESOL)
-6.9
Class (ESOL)
Insoluble
Log S (Ali)
-7.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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