![2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline structure](/static/products/9336/93361-72-9.webp)
2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline
TL;DR: 2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline (CAS 93361-72-9) is a chemical compound with molecular formula C17H17NS and molecular weight 267.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
Also Known As: AE-641/30157032, 2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline, 1h-(1)benzothiepino(4,3,2-de)isoquinoline, 2,3,12,12a-tetrahydro-2-methyl-,(z)-, 12-Methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
| Molecular Formula | C17H17NS |
|---|---|
| Molecular Weight | 267.11 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 28.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 267.1082 |
| Heavy Atoms | 19 |
| Complexity | 331.0 |
Chemical Identifiers
| CAS Number | 93361-72-9 |
|---|---|
| SMILES | CN1CC2CC3=CC=CC=C3SC4=CC=CC(=C24)C1 |
| InChIKey | BTMBDRIKPNQIGA-UHFFFAOYSA-N |
Product Overview
2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline (CAS 93361-72-9), with molecular formula C17H17NS and molecular weight 267.11 g/mol. IUPAC: 12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene.
Chemical Property Profile of 2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline
Property Insights of 2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline
The XLogP value of 3.7 indicates that 2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 28.5 Ų, 2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline?
The CAS number of 2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline is 93361-72-9.
What is the molecular formula of 2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline?
The molecular formula of 2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline is C17H17NS.
What is the molecular weight of 2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline?
The molecular weight of 2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline is 267.11 g/mol.
Where can I buy 2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline?
You can request a quote for 2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline?
Yes, KEHONG BIO provides custom synthesis services for 2-methyl-2,3,12,12a-tetrahydro-1H-[1]benzothiepino[4,3,2-de]isoquinoline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.