C16H16N4O2S
TL;DR: C16H16N4O2S (CAS 896848-01-4) is a chemical compound with molecular formula C16H16N4O2S and molecular weight 328.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-3-(7,13-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid
Also Known As: (2E)-3-(5,9-dimethyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)prop-2-enoic acid, (E)-3-(5,9-dimethyl-8,9,10,11-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)acrylic acid
| Molecular Formula | C16H16N4O2S |
|---|---|
| Molecular Weight | 328.10 g/mol |
| LogP | 2.87002 |
| Topological Polar Surface Area | 80.38 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 328.0994 |
| Heavy Atoms | 23 |
| Complexity | 969.67645 |
Chemical Identifiers
| CAS Number | 896848-01-4 |
|---|---|
| SMILES | CC1CCC2=C(C1)SC3=C2C4=NC(=NN4C(=N3)C)/C=C/C(=O)O |
Product Overview
C16H16N4O2S (CAS 896848-01-4), with molecular formula C16H16N4O2S and molecular weight 328.10 g/mol. IUPAC: (E)-3-(7,13-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid.
Chemical Property Profile of C16H16N4O2S
Property Insights of C16H16N4O2S
The XLogP value of 2.87002 suggests moderate lipophilicity, balancing water solubility and membrane permeability for C16H16N4O2S. The TPSA of 80.38 Ų falls within the moderate polarity range, balancing permeability and solubility for C16H16N4O2S. Following Lipinski's Rule of Five, C16H16N4O2S has 1 hydrogen bond donor(s) and 5 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 C16H16N4O2S?
The CAS number of C16H16N4O2S is 896848-01-4.
What is the molecular formula of C16H16N4O2S?
The molecular formula of C16H16N4O2S is C16H16N4O2S.
What is the molecular weight of C16H16N4O2S?
The molecular weight of C16H16N4O2S is 328.10 g/mol.
Where can I buy C16H16N4O2S?
You can request a quote for C16H16N4O2S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C16H16N4O2S?
Yes, KEHONG BIO provides custom synthesis services for C16H16N4O2S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.