ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate

C17H19ClN4O4S — CID 78212574

IUPACethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1Cl
InChIInChI=1S/C17H19ClN4O4S/c1-3-26-12(23)9-27-17-19-14-13(15(24)20-16(25)21(14)2)22(17)8-10-6-4-5-7-11(10)18/h4-7,13-14H,3,8-9H2,1-2H3,(H,20,24,25)
InChIKeyKFZPUXVMUXQUNY-UHFFFAOYSA-N
MW410.88 g/mol
LogP1.68
Rot. Bonds5

About ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate

ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate (PubChem CID 78212574) has the molecular formula C17H19ClN4O4S and a molecular weight of 410.88 g/mol. Its IUPAC name is ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
PubChem CID78212574
Molecular FormulaC17H19ClN4O4S
Molecular Weight410.88 g/mol
Exact Mass410.08
IUPAC Nameethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1Cl
InChIInChI=1S/C17H19ClN4O4S/c1-3-26-12(23)9-27-17-19-14-13(15(24)20-16(25)21(14)2)22(17)8-10-6-4-5-7-11(10)18/h4-7,13-14H,3,8-9H2,1-2H3,(H,20,24,25)
InChIKeyKFZPUXVMUXQUNY-UHFFFAOYSA-N
XLogP1.68
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate with MolForge

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Related Compounds

8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303549
7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78333165
7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303543
ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78218241
7-[(2-chlorophenyl)methyl]-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212631
8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 78212588
benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78303869
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78214752
7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78214776
7-[(2-chlorophenyl)methyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 178186892
8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 78212541
pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 74692693

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate (CID 78212574) is ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate is CCOC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1Cl.
What is the InChIKey of ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
The InChIKey is KFZPUXVMUXQUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4S/c1-3-26-12(23)9-27-17-19-14-13(15(24)20-16(25)21(14)2)22(17)8-10-6-4-5-7-11(10)18/h4-7,13-14H,3,8-9H2,1-2H3,(H,20,24,25).
What are the key properties of ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate has a molecular weight of 410.88 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate is sourced from PubChem (CID 78212574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).