2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide

C18H21N5O3S — CID 3190057

IUPAC2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide
SMILESCCn1c(=O)c2c(nc(SCC(=O)Nc3ccc(C)cc3)n2C)n(C)c1=O
InChIInChI=1S/C18H21N5O3S/c1-5-23-16(25)14-15(22(4)18(23)26)20-17(21(14)3)27-10-13(24)19-12-8-6-11(2)7-9-12/h6-9H,5,10H2,1-4H3,(H,19,24)
InChIKeyAYOARFDQPIPTMU-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.49
Rot. Bonds5

About 2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide

2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 3190057) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID3190057
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide
SMILESCCn1c(=O)c2c(nc(SCC(=O)Nc3ccc(C)cc3)n2C)n(C)c1=O
InChIInChI=1S/C18H21N5O3S/c1-5-23-16(25)14-15(22(4)18(23)26)20-17(21(14)3)27-10-13(24)19-12-8-6-11(2)7-9-12/h6-9H,5,10H2,1-4H3,(H,19,24)
InChIKeyAYOARFDQPIPTMU-UHFFFAOYSA-N
XLogP1.49
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 1143398
N-[4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1173783
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide
CID 27370851
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3178472
2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 155515388
N-(3-chloro-4-methylphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3178459
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
2-(1-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 135399186
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 6468543
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1138398
2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 46287748

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide (CID 3190057) is 2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide is CCn1c(=O)c2c(nc(SCC(=O)Nc3ccc(C)cc3)n2C)n(C)c1=O.
What is the InChIKey of 2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is AYOARFDQPIPTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-5-23-16(25)14-15(22(4)18(23)26)20-17(21(14)3)27-10-13(24)19-12-8-6-11(2)7-9-12/h6-9H,5,10H2,1-4H3,(H,19,24).
What are the key properties of 2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide?
2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 387.47 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 3190057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).