![2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one structure](/static/products/836/836632-07-6.png)
2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one
TL;DR: 2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one (CAS 836632-07-6) is a chemical compound with molecular formula C29H30N2O3S2 and molecular weight 518.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-7-tert-butyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Also Known As: 2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one, 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-7-tert-butyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one, 2-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-7-tert-butyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
| Molecular Formula | C29H30N2O3S2 |
|---|---|
| Molecular Weight | 518.17 g/mol |
| LogP | 6.92762 |
| Topological Polar Surface Area | 53.35 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 518.1698 |
| Heavy Atoms | 36 |
| Complexity | 1530.2872 |
Chemical Identifiers
| CAS Number | 836632-07-6 |
|---|---|
| SMILES | CC1=CC(=CC=C1)N2C(=O)C3=C(N=C2SCC4=CC5=C(C=C4)OCO5)SC6=C3CCC(C6)C(C)(C)C |
Product Overview
2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one (CAS 836632-07-6), with molecular formula C29H30N2O3S2 and molecular weight 518.17 g/mol. IUPAC: 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-7-tert-butyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
Chemical Property Profile of 2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one
Property Insights of 2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one
The XLogP value of 6.92762 indicates that 2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 53.35 Ų, 2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one?
The CAS number of 2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one is 836632-07-6.
What is the molecular formula of 2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one?
The molecular formula of 2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one is C29H30N2O3S2.
What is the molecular weight of 2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one?
The molecular weight of 2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one is 518.17 g/mol.
Where can I buy 2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one?
You can request a quote for 2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one?
Yes, KEHONG BIO provides custom synthesis services for 2-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-(tert-butyl)-3-(m-tolyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.