N-(2,5-diethoxyphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

C21H27N5O5S — CID 652612

IUPACN-(2,5-diethoxyphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)c1
InChIInChI=1S/C21H27N5O5S/c1-6-26-17-18(24(4)21(29)25(5)19(17)28)23-20(26)32-12-16(27)22-14-11-13(30-7-2)9-10-15(14)31-8-3/h9-11H,6-8,12H2,1-5H3,(H,22,27)
InChIKeyUENLCWZBPKZGTK-UHFFFAOYSA-N
MW461.54 g/mol
LogP1.98
Rot. Bonds9

About N-(2,5-diethoxyphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

N-(2,5-diethoxyphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (PubChem CID 652612) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
PubChem CID652612
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC NameN-(2,5-diethoxyphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)c1
InChIInChI=1S/C21H27N5O5S/c1-6-26-17-18(24(4)21(29)25(5)19(17)28)23-20(26)32-12-16(27)22-14-11-13(30-7-2)9-10-15(14)31-8-3/h9-11H,6-8,12H2,1-5H3,(H,22,27)
InChIKeyUENLCWZBPKZGTK-UHFFFAOYSA-N
XLogP1.98
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (CID 652612) is N-(2,5-diethoxyphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is CCOc1ccc(OCC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The InChIKey is UENLCWZBPKZGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-6-26-17-18(24(4)21(29)25(5)19(17)28)23-20(26)32-12-16(27)22-14-11-13(30-7-2)9-10-15(14)31-8-3/h9-11H,6-8,12H2,1-5H3,(H,22,27).
What are the key properties of N-(2,5-diethoxyphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
N-(2,5-diethoxyphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide has a molecular weight of 461.54 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 652612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).