TL;DR: N-(2,4-dimethoxyphenyl)-2-((2-(3,5-dimethyl-1H-pyrazol-1-yl)-6,6-dimethyl-6,8-dihydro-5H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)thio)acetamide (CAS 1010871-30-3) is a chemical compound with molecular formula C26H29N5O4S2 and molecular weight 539.1661 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
N-(2,4-dimethoxyphenyl)-2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetamide
Also Known As: N-(2,4-dimethoxyphenyl)-2-((2-(3,5-dimethyl-1H-pyrazol-1-yl)-6,6-dimethyl-6,8-dihydro-5H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)thio)acetamide, N-(2,4-dimethoxyphenyl)-2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6,6-dimethyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]sulfanyl}acetamide
| Molecular Formula | C26H29N5O4S2 |
| Molecular Weight | 539.1661 g/mol |
| XLogP | 4.7 |
| Topological Polar Surface Area (TPSA) | 154.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Exact Mass | 539.1661 Da |
| Heavy Atoms | 37 |
| Complexity | 809.0 |
| SMILES | CC1=CC(=NN1C2=NC3=C(C4=C(S3)COC(C4)(C)C)C(=N2)SCC(=O)NC5=C(C=C(C=C5)OC)OC)C |
| InChIKey | MHXSKSNGQBGZBN-UHFFFAOYSA-N |
The XLogP value of 4.7 indicates that N-(2,4-dimethoxyphenyl)-2-((2-(3,5-dimethyl-1H-pyrazol-1-yl)-6,6-dimethyl-6,8-dihydro-5H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)thio)acetamide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 154.0 Ų indicates high polarity, suggesting N-(2,4-dimethoxyphenyl)-2-((2-(3,5-dimethyl-1H-pyrazol-1-yl)-6,6-dimethyl-6,8-dihydro-5H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)thio)acetamide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, N-(2,4-dimethoxyphenyl)-2-((2-(3,5-dimethyl-1H-pyrazol-1-yl)-6,6-dimethyl-6,8-dihydro-5H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)thio)acetamide has 1 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of N-(2,4-dimethoxyphenyl)-2-((2-(3,5-dimethyl-1H-pyrazol-1-yl)-6,6-dimethyl-6,8-dihydro-5H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)thio)acetamide is 1010871-30-3.
The molecular formula of N-(2,4-dimethoxyphenyl)-2-((2-(3,5-dimethyl-1H-pyrazol-1-yl)-6,6-dimethyl-6,8-dihydro-5H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)thio)acetamide is C26H29N5O4S2.
The molecular weight of N-(2,4-dimethoxyphenyl)-2-((2-(3,5-dimethyl-1H-pyrazol-1-yl)-6,6-dimethyl-6,8-dihydro-5H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)thio)acetamide is 539.1661 g/mol.
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