N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

C20H19N5O3S — CID 7287650

IUPACN-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCn1c(=O)c2nc(SCC(=O)Nc3cccc4ccccc34)n(C)c2n(C)c1=O
InChIInChI=1S/C20H19N5O3S/c1-23-17-16(18(27)25(3)20(28)24(17)2)22-19(23)29-11-15(26)21-14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,11H2,1-3H3,(H,21,26)
InChIKeyJQNIFUADZBGGDE-UHFFFAOYSA-N
MW409.47 g/mol
LogP1.85
Rot. Bonds4

About N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (PubChem CID 7287650) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
PubChem CID7287650
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC NameN-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCn1c(=O)c2nc(SCC(=O)Nc3cccc4ccccc34)n(C)c2n(C)c1=O
InChIInChI=1S/C20H19N5O3S/c1-23-17-16(18(27)25(3)20(28)24(17)2)22-19(23)29-11-15(26)21-14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,11H2,1-3H3,(H,21,26)
InChIKeyJQNIFUADZBGGDE-UHFFFAOYSA-N
XLogP1.85
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 26843128
N-(3-methylphenyl)-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287593
methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 26843127
N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287643
N-naphthalen-1-yl-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 18585279
2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 7100953
N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841664
2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 26844553
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
N-[(2-ethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841518
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 8987652

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The IUPAC name of N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (CID 7287650) is N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is Cn1c(=O)c2nc(SCC(=O)Nc3cccc4ccccc34)n(C)c2n(C)c1=O.
What is the InChIKey of N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The InChIKey is JQNIFUADZBGGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-23-17-16(18(27)25(3)20(28)24(17)2)22-19(23)29-11-15(26)21-14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,11H2,1-3H3,(H,21,26).
What are the key properties of N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide has a molecular weight of 409.47 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 7287650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).