Compound 12329
TL;DR: Compound 12329 (CAS 70931-73-6) is a chemical compound with molecular formula C25H29FN2O4S2 and molecular weight 504.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Also Known As: Compound 12329, 2-Ethylthio-7-fluoro-11-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate, Piperazine, 1-(10,11-dihydro-8-(ethylthio)-3-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1), 8-(Ethylthio)-3-fluoro-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate, (E)-but-2-enedioic acid; 1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
| Molecular Formula | C25H29FN2O4S2 |
|---|---|
| Molecular Weight | 504.16 g/mol |
| LogP | 4.6453 |
| Topological Polar Surface Area | 81.08 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 504.15527 |
| Heavy Atoms | 34 |
| Complexity | 1039.2063 |
Chemical Identifiers
| CAS Number | 70931-73-6 |
|---|---|
| SMILES | CCSC1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)C)C=CC(=C3)F.C(=C/C(=O)O)\C(=O)O |
Product Overview
Compound 12329 (CAS 70931-73-6), with molecular formula C25H29FN2O4S2 and molecular weight 504.16 g/mol. IUPAC: (E)-but-2-enedioic acid;1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
Chemical Property Profile of Compound 12329
Property Insights of Compound 12329
The XLogP value of 4.6453 indicates that Compound 12329 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.08 Ų falls within the moderate polarity range, balancing permeability and solubility for Compound 12329. Following Lipinski's Rule of Five, Compound 12329 has 2 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 Compound 12329?
The CAS number of Compound 12329 is 70931-73-6.
What is the molecular formula of Compound 12329?
The molecular formula of Compound 12329 is C25H29FN2O4S2.
What is the molecular weight of Compound 12329?
The molecular weight of Compound 12329 is 504.16 g/mol.
Where can I buy Compound 12329?
You can request a quote for Compound 12329 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Compound 12329?
Yes, KEHONG BIO provides custom synthesis services for Compound 12329 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.