7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione

C18H20N4O4S — CID 3178461

IUPAC7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(SCC(=O)c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20N4O4S/c1-5-22-14-15(20(2)18(25)21(3)16(14)24)19-17(22)27-10-13(23)11-6-8-12(26-4)9-7-11/h6-9H,5,10H2,1-4H3
InChIKeyYSGOGDGLWRLDPL-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.44
Rot. Bonds6

About 7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione

7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione (PubChem CID 3178461) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
PubChem CID3178461
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(SCC(=O)c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20N4O4S/c1-5-22-14-15(20(2)18(25)21(3)16(14)24)19-17(22)27-10-13(23)11-6-8-12(26-4)9-7-11/h6-9H,5,10H2,1-4H3
InChIKeyYSGOGDGLWRLDPL-UHFFFAOYSA-N
XLogP1.44
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 650639
1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 1143398
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
methyl 2-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1269499
7-ethyl-8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3765780
6-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 7424369
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
5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561652
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione
CID 988054
7-ethyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3186650

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione (CID 3178461) is 7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione is CCn1c(SCC(=O)c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is YSGOGDGLWRLDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-5-22-14-15(20(2)18(25)21(3)16(14)24)19-17(22)27-10-13(23)11-6-8-12(26-4)9-7-11/h6-9H,5,10H2,1-4H3.
What are the key properties of 7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione?
7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 388.45 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3178461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).