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methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate
TL;DR: methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate (CAS 516458-58-5) is a chemical compound with molecular formula C19H20N2O2S and molecular weight 340.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate
Also Known As: VU0047454-1, methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate, methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate, methyl 2-(4-(1,2,3,4-tetrahydroisoquinoline-2-carbothioamido)phenyl)acetate, METHYL 2-(4-{[3,4-DIHYDRO-2(1H)-ISOQUINOLINYLCARBOTHIOYL]AMINO}PHENYL)ACETATE
| Molecular Formula | C19H20N2O2S |
|---|---|
| Molecular Weight | 340.12 g/mol |
| LogP | 3.1572 |
| Topological Polar Surface Area | 41.57 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 340.12454 |
| Heavy Atoms | 24 |
| Complexity | 743.2869 |
Chemical Identifiers
| CAS Number | 516458-58-5 |
|---|---|
| SMILES | COC(=O)CC1=CC=C(C=C1)NC(=S)N2CCC3=CC=CC=C3C2 |
Product Overview
methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate (CAS 516458-58-5), with molecular formula C19H20N2O2S and molecular weight 340.12 g/mol. IUPAC: methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate.
Chemical Property Profile of methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate
Property Insights of methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate
The XLogP value of 3.1572 indicates that methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 41.57 Ų, methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate has 1 hydrogen bond donor(s) and 3 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 methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate?
The CAS number of methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate is 516458-58-5.
What is the molecular formula of methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate?
The molecular formula of methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate is C19H20N2O2S.
What is the molecular weight of methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate?
The molecular weight of methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate is 340.12 g/mol.
Where can I buy methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate?
You can request a quote for methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate?
Yes, KEHONG BIO provides custom synthesis services for methyl {4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]phenyl}acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.