8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione

C13H14N4O3S — CID 115925521

IUPAC8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(-c3sccc3OC)nc21
InChIInChI=1S/C13H14N4O3S/c1-3-5-17-11-8(12(18)16-13(17)19)14-10(15-11)9-7(20-2)4-6-21-9/h4,6H,3,5H2,1-2H3,(H,14,15)(H,16,18,19)
InChIKeyXKCQJFFQTVMIEB-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.56
Rot. Bonds4

About 8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione

8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione (PubChem CID 115925521) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione
PubChem CID115925521
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(-c3sccc3OC)nc21
InChIInChI=1S/C13H14N4O3S/c1-3-5-17-11-8(12(18)16-13(17)19)14-10(15-11)9-7(20-2)4-6-21-9/h4,6H,3,5H2,1-2H3,(H,14,15)(H,16,18,19)
InChIKeyXKCQJFFQTVMIEB-UHFFFAOYSA-N
XLogP1.56
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione
CID 115925490
8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione
CID 115925487
8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione
CID 136785876
8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
CID 91980635
8-(3-methyl-2-pyridinyl)-3-propyl-7H-purine-2,6-dione
CID 115925509
3-propyl-8-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione
CID 67567091
8-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-propyl-7H-purine-2,6-dione
CID 167939861
8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione
CID 22174721
1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione
CID 14795484
8-(1-aminoethyl)-3-propyl-7H-purine-2,6-dione
CID 82465287
N-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide
CID 87524658
3-ethyl-8-(4-ethylphenyl)-7H-purine-2,6-dione
CID 115600488

Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione (CID 115925521) is 8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3sccc3OC)nc21.
What is the InChIKey of 8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione?
The InChIKey is XKCQJFFQTVMIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-3-5-17-11-8(12(18)16-13(17)19)14-10(15-11)9-7(20-2)4-6-21-9/h4,6H,3,5H2,1-2H3,(H,14,15)(H,16,18,19).
What are the key properties of 8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione?
8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione has a molecular weight of 306.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 115925521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).