1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione

C14H16N4O2S — CID 154715802

IUPAC1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione
SMILESCCCn1c(-c2ccsc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H16N4O2S/c1-4-6-18-10-12(15-11(18)9-5-7-21-8-9)16(2)14(20)17(3)13(10)19/h5,7-8H,4,6H2,1-3H3
InChIKeyIXFVLCUVGWEBAT-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.57
Rot. Bonds3

About 1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione

1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione (PubChem CID 154715802) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione
PubChem CID154715802
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione
SMILESCCCn1c(-c2ccsc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H16N4O2S/c1-4-6-18-10-12(15-11(18)9-5-7-21-8-9)16(2)14(20)17(3)13(10)19/h5,7-8H,4,6H2,1-3H3
InChIKeyIXFVLCUVGWEBAT-UHFFFAOYSA-N
XLogP1.57
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione
CID 2999237
7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione;hydrochloride
CID 70577095
8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine
CID 20562658
1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione
CID 664016
2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide
CID 86763610
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione
CID 135269355
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 135650576
8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51190460
7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride
CID 20562670
8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione
CID 166234274

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione (CID 154715802) is 1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione is CCCn1c(-c2ccsc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione?
The InChIKey is IXFVLCUVGWEBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-4-6-18-10-12(15-11(18)9-5-7-21-8-9)16(2)14(20)17(3)13(10)19/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione?
1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione has a molecular weight of 304.38 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione is sourced from PubChem (CID 154715802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).