N-(2,5-dimethoxyphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

C18H21N5O5S — CID 650357

IUPACN-(2,5-dimethoxyphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIInChI=1S/C18H21N5O5S/c1-21-14-15(22(2)18(26)23(3)16(14)25)20-17(21)29-9-13(24)19-11-8-10(27-4)6-7-12(11)28-5/h6-8H,9H2,1-5H3,(H,19,24)
InChIKeyNFJSGDSHHKHKEP-UHFFFAOYSA-N
MW419.46 g/mol
LogP0.72
Rot. Bonds6

About N-(2,5-dimethoxyphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

N-(2,5-dimethoxyphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (PubChem CID 650357) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
PubChem CID650357
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC NameN-(2,5-dimethoxyphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIInChI=1S/C18H21N5O5S/c1-21-14-15(22(2)18(26)23(3)16(14)25)20-17(21)29-9-13(24)19-11-8-10(27-4)6-7-12(11)28-5/h6-8H,9H2,1-5H3,(H,19,24)
InChIKeyNFJSGDSHHKHKEP-UHFFFAOYSA-N
XLogP0.72
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (CID 650357) is N-(2,5-dimethoxyphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is COc1ccc(OC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The InChIKey is NFJSGDSHHKHKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-21-14-15(22(2)18(26)23(3)16(14)25)20-17(21)29-9-13(24)19-11-8-10(27-4)6-7-12(11)28-5/h6-8H,9H2,1-5H3,(H,19,24).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
N-(2,5-dimethoxyphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide has a molecular weight of 419.46 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 650357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).