![2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one structure](/static/products/4991/499102-53-3.webp)
2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
TL;DR: 2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one (CAS 499102-53-3) is a chemical compound with molecular formula C25H19ClN2O4S2 and molecular weight 510.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Also Known As: 2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, 2-((2-(benzo[d][1,3]dioxol-5-yl)-2-oxoethyl)thio)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one, 2-(2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-oxoethylthio)-3-(4-chlorophenyl)-3,5 ,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-one, 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one, 5-{[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-4-(4-chlorophenyl)-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
| Molecular Formula | C25H19ClN2O4S2 |
|---|---|
| Molecular Weight | 510.05 g/mol |
| LogP | 5.6831 |
| Topological Polar Surface Area | 70.42 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 510.0475 |
| Heavy Atoms | 34 |
| Complexity | 1493.8158 |
Chemical Identifiers
| CAS Number | 499102-53-3 |
|---|---|
| SMILES | C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC(=O)C5=CC6=C(C=C5)OCO6 |
Product Overview
2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one (CAS 499102-53-3), with molecular formula C25H19ClN2O4S2 and molecular weight 510.05 g/mol. IUPAC: 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
Chemical Property Profile of 2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
Property Insights of 2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
The XLogP value of 5.6831 indicates that 2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one 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 2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one. Following Lipinski's Rule of Five, 2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one?
The CAS number of 2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one is 499102-53-3.
What is the molecular formula of 2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one?
The molecular formula of 2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one is C25H19ClN2O4S2.
What is the molecular weight of 2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one?
The molecular weight of 2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one is 510.05 g/mol.
Where can I buy 2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one?
You can request a quote for 2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[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-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one?
Yes, KEHONG BIO provides custom synthesis services for 2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.