(5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone
TL;DR: (5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone (CAS 374083-77-9) is a chemical compound with molecular formula C21H13N5O3S and molecular weight 415.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(7-benzyl-2-thia-5,6,7,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-3-yl)-(4-nitrophenyl)methanone
Also Known As: (5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone
| Molecular Formula | C21H13N5O3S |
|---|---|
| Molecular Weight | 415.07 g/mol |
| LogP | 5.4544 |
| Topological Polar Surface Area | 101.06 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 415.0739 |
| Heavy Atoms | 30 |
| Complexity | 1315.9918 |
Chemical Identifiers
| CAS Number | 374083-77-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)CN2C3=C4C(=C(SC4=NC=C3)C(=O)C5=CC=C(C=C5)[N+](=O)[O-])N=N2 |
Product Overview
(5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone (CAS 374083-77-9), with molecular formula C21H13N5O3S and molecular weight 415.07 g/mol. IUPAC: (7-benzyl-2-thia-5,6,7,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-3-yl)-(4-nitrophenyl)methanone.
Chemical Property Profile of (5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone
Property Insights of (5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone
The XLogP value of 5.4544 indicates that (5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 101.06 Ų falls within the moderate polarity range, balancing permeability and solubility for (5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone. Following Lipinski's Rule of Five, (5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone has 0 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone?
The CAS number of (5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone is 374083-77-9.
What is the molecular formula of (5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone?
The molecular formula of (5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone is C21H13N5O3S.
What is the molecular weight of (5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone?
The molecular weight of (5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone is 415.07 g/mol.
Where can I buy (5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone?
You can request a quote for (5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone?
Yes, KEHONG BIO provides custom synthesis services for (5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)(4-nitrophenyl)methanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.