8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione

C19H22N4O5S — CID 650639

IUPAC8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(SCC(=O)c2cc(OC)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H22N4O5S/c1-6-23-15-16(21(2)19(26)22(3)17(15)25)20-18(23)29-10-13(24)12-9-11(27-4)7-8-14(12)28-5/h7-9H,6,10H2,1-5H3
InChIKeyCWGDFROXEHLSBK-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.45
Rot. Bonds7

About 8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione

8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione (PubChem CID 650639) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is 8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione
PubChem CID650639
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(SCC(=O)c2cc(OC)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H22N4O5S/c1-6-23-15-16(21(2)19(26)22(3)17(15)25)20-18(23)29-10-13(24)12-9-11(27-4)7-8-14(12)28-5/h7-9H,6,10H2,1-5H3
InChIKeyCWGDFROXEHLSBK-UHFFFAOYSA-N
XLogP1.45
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3178461
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
methyl 2-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1269499
2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 32795620
benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 651627
N-[4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1173783
8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 24617825
1-(2,5-dimethoxyphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4678249
N'-acetyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetohydrazide
CID 3178475
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3178472
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 655299
N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 4007298

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione (CID 650639) is 8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione is CCn1c(SCC(=O)c2cc(OC)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is CWGDFROXEHLSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-6-23-15-16(21(2)19(26)22(3)17(15)25)20-18(23)29-10-13(24)12-9-11(27-4)7-8-14(12)28-5/h7-9H,6,10H2,1-5H3.
What are the key properties of 8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione?
8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 418.48 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 650639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).