BAS 00600452
TL;DR: BAS 00600452 (CAS 331819-89-7) is a chemical compound with molecular formula C21H19BrN2O2S2 and molecular weight 474.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Also Known As: BAS 00600452, 5-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-4-(prop-2-en-1-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one, F1043-0004, 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one, 3-allyl-2-((2-(4-bromophenyl)-2-oxoethyl)thio)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one
| Molecular Formula | C21H19BrN2O2S2 |
|---|---|
| Molecular Weight | 474.01 g/mol |
| LogP | 5.2603 |
| Topological Polar Surface Area | 51.96 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 474.00714 |
| Heavy Atoms | 28 |
| Complexity | 1116.1213 |
Chemical Identifiers
| CAS Number | 331819-89-7 |
|---|---|
| SMILES | C=CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Br)SC4=C2CCCC4 |
Product Overview
BAS 00600452 (CAS 331819-89-7), with molecular formula C21H19BrN2O2S2 and molecular weight 474.01 g/mol. IUPAC: 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
Chemical Property Profile of BAS 00600452
Property Insights of BAS 00600452
The XLogP value of 5.2603 indicates that BAS 00600452 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 51.96 Ų, BAS 00600452 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, BAS 00600452 has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of BAS 00600452?
The CAS number of BAS 00600452 is 331819-89-7.
What is the molecular formula of BAS 00600452?
The molecular formula of BAS 00600452 is C21H19BrN2O2S2.
What is the molecular weight of BAS 00600452?
The molecular weight of BAS 00600452 is 474.01 g/mol.
Where can I buy BAS 00600452?
You can request a quote for BAS 00600452 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00600452?
Yes, KEHONG BIO provides custom synthesis services for BAS 00600452 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.