1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione

C21H20N4O2S — CID 1081549

IUPAC1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(SCc2cccc3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H20N4O2S/c1-4-12-25-17-18(23(2)21(27)24(3)19(17)26)22-20(25)28-13-15-10-7-9-14-8-5-6-11-16(14)15/h4-11H,1,12-13H2,2-3H3
InChIKeyKWPMYYJFQFFWGS-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.07
Rot. Bonds5

About 1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione

1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione (PubChem CID 1081549) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione
PubChem CID1081549
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(SCc2cccc3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H20N4O2S/c1-4-12-25-17-18(23(2)21(27)24(3)19(17)26)22-20(25)28-13-15-10-7-9-14-8-5-6-11-16(14)15/h4-11H,1,12-13H2,2-3H3
InChIKeyKWPMYYJFQFFWGS-UHFFFAOYSA-N
XLogP3.07
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788427
7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione
CID 3418838
8-butylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 3972298
7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 892910
3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19715821
1-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2700813
4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 6492676
8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 889586
ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
CID 788442
8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788425
8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 23799247
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide
CID 6458625

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione (CID 1081549) is 1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione is C=CCn1c(SCc2cccc3ccccc23)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione?
The InChIKey is KWPMYYJFQFFWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-4-12-25-17-18(23(2)21(27)24(3)19(17)26)22-20(25)28-13-15-10-7-9-14-8-5-6-11-16(14)15/h4-11H,1,12-13H2,2-3H3.
What are the key properties of 1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione?
1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione has a molecular weight of 392.48 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 1081549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).