N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide

C20H24N6O4S — CID 1138443

IUPACN-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H24N6O4S/c1-5-9-26-16-17(24(3)20(30)25(4)18(16)29)23-19(26)31-11-15(28)22-14-8-6-7-13(10-14)21-12(2)27/h6-8,10H,5,9,11H2,1-4H3,(H,21,27)(H,22,28)
InChIKeyCGOQHVLPVAKGBP-UHFFFAOYSA-N
MW444.52 g/mol
LogP1.53
Rot. Bonds7

About N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide

N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide (PubChem CID 1138443) has the molecular formula C20H24N6O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
PubChem CID1138443
Molecular FormulaC20H24N6O4S
Molecular Weight444.52 g/mol
Exact Mass444.16
IUPAC NameN-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H24N6O4S/c1-5-9-26-16-17(24(3)20(30)25(4)18(16)29)23-19(26)31-11-15(28)22-14-8-6-7-13(10-14)21-12(2)27/h6-8,10H,5,9,11H2,1-4H3,(H,21,27)(H,22,28)
InChIKeyCGOQHVLPVAKGBP-UHFFFAOYSA-N
XLogP1.53
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1138417
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 650308
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1138398
methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 654904
N-[4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1173783
N-(3-chloro-4-methylphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3178459
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3178472
N'-acetyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetohydrazide
CID 3178475
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 3172868
N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 4007298

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide (CID 1138443) is N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide is CCCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide?
The InChIKey is CGOQHVLPVAKGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4S/c1-5-9-26-16-17(24(3)20(30)25(4)18(16)29)23-19(26)31-11-15(28)22-14-8-6-7-13(10-14)21-12(2)27/h6-8,10H,5,9,11H2,1-4H3,(H,21,27)(H,22,28).
What are the key properties of N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide?
N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide has a molecular weight of 444.52 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 1138443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).