UPCMLD0ENAT5890197:001
TL;DR: UPCMLD0ENAT5890197:001 (CAS 690642-76-3) is a chemical compound with molecular formula C23H22N2O4S2 and molecular weight 454.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
Also Known As: UPCMLD0ENAT5890197:001, F3394-0688, 3-allyl-2-((2-(benzo[d][1,3]dioxol-5-yl)-2-oxoethyl)thio)-6,7,8,9-tetrahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one, 5-{[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-4-(prop-2-en-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),5-trien-3-one, 4-allyl-5-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethylthio]-8-thia-4,6-diazatricyclo[7.5.0.0(2),]tetradeca-1(9),2(7),5-trien-3-one
| Molecular Formula | C23H22N2O4S2 |
|---|---|
| Molecular Weight | 454.10 g/mol |
| LogP | 4.6166 |
| Topological Polar Surface Area | 70.42 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 454.1021 |
| Heavy Atoms | 31 |
| Complexity | 1244.5828 |
Chemical Identifiers
| CAS Number | 690642-76-3 |
|---|---|
| SMILES | C=CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC4=C(C=C3)OCO4)SC5=C2CCCCC5 |
Product Overview
UPCMLD0ENAT5890197:001 (CAS 690642-76-3), with molecular formula C23H22N2O4S2 and molecular weight 454.10 g/mol. IUPAC: 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
Chemical Property Profile of UPCMLD0ENAT5890197:001
Property Insights of UPCMLD0ENAT5890197:001
The XLogP value of 4.6166 indicates that UPCMLD0ENAT5890197:001 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.42 Ų falls within the moderate polarity range, balancing permeability and solubility for UPCMLD0ENAT5890197:001. Following Lipinski's Rule of Five, UPCMLD0ENAT5890197:001 has 0 hydrogen bond donor(s) and 7 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 UPCMLD0ENAT5890197:001?
The CAS number of UPCMLD0ENAT5890197:001 is 690642-76-3.
What is the molecular formula of UPCMLD0ENAT5890197:001?
The molecular formula of UPCMLD0ENAT5890197:001 is C23H22N2O4S2.
What is the molecular weight of UPCMLD0ENAT5890197:001?
The molecular weight of UPCMLD0ENAT5890197:001 is 454.10 g/mol.
Where can I buy UPCMLD0ENAT5890197:001?
You can request a quote for UPCMLD0ENAT5890197:001 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for UPCMLD0ENAT5890197:001?
Yes, KEHONG BIO provides custom synthesis services for UPCMLD0ENAT5890197:001 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.