2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide

C17H19N5O3S — CID 1071239

IUPAC2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H19N5O3S/c1-4-22-13-14(20(2)17(25)21(3)15(13)24)19-16(22)26-10-12(23)18-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H,18,23)
InChIKeyWOOPNLVOMYIUKV-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.18
Rot. Bonds5

About 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide

2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide (PubChem CID 1071239) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide
PubChem CID1071239
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H19N5O3S/c1-4-22-13-14(20(2)17(25)21(3)15(13)24)19-16(22)26-10-12(23)18-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H,18,23)
InChIKeyWOOPNLVOMYIUKV-UHFFFAOYSA-N
XLogP1.18
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

HC-030031
CID 1150897
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
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B-Raf IN 14
CID 985658
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-phenyl-
CID 1939378
8-(p-Aminobenzyl)-caffeine
CID 21552
8-Benzylsulfanyl-3,7-dimethylpurine-2,6-dione
CID 747947
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 985993
8-(benzylthio)-7-(2-methoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 2990476
1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(1-piperidinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
CID 649461
7-(2-((1H-benzo[d]imidazol-2-yl)thio)ethyl)-8-(benzyl(methyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 663276
8-((2-Hydroxypropyl)sulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3153001

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide?
The IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide (CID 1071239) is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide is CCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide?
The InChIKey is WOOPNLVOMYIUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-4-22-13-14(20(2)17(25)21(3)15(13)24)19-16(22)26-10-12(23)18-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H,18,23).
What are the key properties of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide?
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide has a molecular weight of 373.44 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide is sourced from PubChem (CID 1071239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).