2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide

C18H21N5O3S — CID 155515388

IUPAC2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H21N5O3S/c1-4-9-23-14-15(22(3)17(26)21-16(14)25)20-18(23)27-10-13(24)19-12-7-5-11(2)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,19,24)(H,21,25,26)
InChIKeyKNEFPAHBEKRISZ-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.87
Rot. Bonds6

About 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide

2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 155515388) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID155515388
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H21N5O3S/c1-4-9-23-14-15(22(3)17(26)21-16(14)25)20-18(23)27-10-13(24)19-12-7-5-11(2)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,19,24)(H,21,25,26)
InChIKeyKNEFPAHBEKRISZ-UHFFFAOYSA-N
XLogP1.87
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide with MolForge

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Related Compounds

ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 3190057
2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
CID 99806521
8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
CID 4296096
3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione
CID 16619025
ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate
CID 630967
2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 4314624
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525
3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione
CID 3109673
3-methyl-8-[2-[(4-methylphenyl)methylidene]hydrazinyl]-7-propylpurine-2,6-dione
CID 3792261
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide (CID 155515388) is 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide is CCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is KNEFPAHBEKRISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-4-9-23-14-15(22(3)17(26)21-16(14)25)20-18(23)27-10-13(24)19-12-7-5-11(2)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,19,24)(H,21,25,26).
What are the key properties of 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide?
2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 387.47 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 155515388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).