C33H31N3O2S
TL;DR: C33H31N3O2S (CAS 799777-86-9) is a chemical compound with molecular formula C33H31N3O2S and molecular weight 533.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(13E)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
Also Known As: (9E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-9-(4-methylbenzylidene)-5-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-pyrido[4,3-d][1,3]thiazolo[3,2-a]pyrimidine, (E)-3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-7-methyl-9-(4-methylbenzylidene)-5-(p-tolyl)-6,7,8,9-tetrahydro-5H-pyrido[4,3-d]thiazolo[3,2-a]pyrimidine
| Molecular Formula | C33H31N3O2S |
|---|---|
| Molecular Weight | 533.21 g/mol |
| LogP | 6.81584 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 533.2137 |
| Heavy Atoms | 39 |
| Complexity | 1567.4323 |
Chemical Identifiers
| CAS Number | 799777-86-9 |
|---|---|
| SMILES | CC1=CC=C(C=C1)/C=C/2\CN(CC3=C2N=C4N(C3C5=CC=C(C=C5)C)C(=CS4)C6=CC7=C(C=C6)OCCO7)C |
Product Overview
C33H31N3O2S (CAS 799777-86-9), with molecular formula C33H31N3O2S and molecular weight 533.21 g/mol. IUPAC: (13E)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.
Chemical Property Profile of C33H31N3O2S
Property Insights of C33H31N3O2S
The XLogP value of 6.81584 indicates that C33H31N3O2S is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 37.3 Ų, C33H31N3O2S exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, C33H31N3O2S has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C33H31N3O2S?
The CAS number of C33H31N3O2S is 799777-86-9.
What is the molecular formula of C33H31N3O2S?
The molecular formula of C33H31N3O2S is C33H31N3O2S.
What is the molecular weight of C33H31N3O2S?
The molecular weight of C33H31N3O2S is 533.21 g/mol.
Where can I buy C33H31N3O2S?
You can request a quote for C33H31N3O2S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C33H31N3O2S?
Yes, KEHONG BIO provides custom synthesis services for C33H31N3O2S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.