ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate

C14H18N4O4S — CID 788442

IUPACethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
SMILESC=CCn1c(SCC(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H18N4O4S/c1-5-7-18-10-11(16(3)14(21)17(4)12(10)20)15-13(18)23-8-9(19)22-6-2/h5H,1,6-8H2,2-4H3
InChIKeySLKJJCCGSAJKJH-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.27
Rot. Bonds6

About ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate

ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate (PubChem CID 788442) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
PubChem CID788442
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Nameethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
SMILESC=CCn1c(SCC(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H18N4O4S/c1-5-7-18-10-11(16(3)14(21)17(4)12(10)20)15-13(18)23-8-9(19)22-6-2/h5H,1,6-8H2,2-4H3
InChIKeySLKJJCCGSAJKJH-UHFFFAOYSA-N
XLogP0.27
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3178512
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide
CID 6458625
8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788425
8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788427
benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 651627
ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 41475982
benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 983101
1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione
CID 1081549
8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 4125212
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
ethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
CID 1488408
ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716650

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate (CID 788442) is ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate is C=CCn1c(SCC(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate?
The InChIKey is SLKJJCCGSAJKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-5-7-18-10-11(16(3)14(21)17(4)12(10)20)15-13(18)23-8-9(19)22-6-2/h5H,1,6-8H2,2-4H3.
What are the key properties of ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate?
ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate has a molecular weight of 338.39 g/mol, XLogP of 0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate is sourced from PubChem (CID 788442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).