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2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one
TL;DR: 2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one (CAS 536715-32-9) is a chemical compound with molecular formula C23H16ClN3OS and molecular weight 417.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-benzylsulfanyl-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one
Also Known As: 2-(benzylsulfanyl)-3-(4-chlorophenyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one, 2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one, F0580-0909, 2-benzylsulfanyl-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one
| Molecular Formula | C23H16ClN3OS |
|---|---|
| Molecular Weight | 417.07 g/mol |
| LogP | 5.8127 |
| Topological Polar Surface Area | 50.68 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 417.07025 |
| Heavy Atoms | 29 |
| Complexity | 1374.9666 |
Chemical Identifiers
| CAS Number | 536715-32-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)CSC2=NC3=C(C(=O)N2C4=CC=C(C=C4)Cl)NC5=CC=CC=C53 |
Product Overview
2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one (CAS 536715-32-9), with molecular formula C23H16ClN3OS and molecular weight 417.07 g/mol. IUPAC: 2-benzylsulfanyl-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one.
Chemical Property Profile of 2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one
Property Insights of 2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one
The XLogP value of 5.8127 indicates that 2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.68 Ų, 2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one?
The CAS number of 2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one is 536715-32-9.
What is the molecular formula of 2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one?
The molecular formula of 2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one is C23H16ClN3OS.
What is the molecular weight of 2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one?
The molecular weight of 2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one is 417.07 g/mol.
Where can I buy 2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one?
You can request a quote for 2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one?
Yes, KEHONG BIO provides custom synthesis services for 2-(benzylthio)-3-(4-chlorophenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.