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

C14H16N4O2S — CID 115925490

IUPAC8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(-c3sccc3CC)nc21
InChIInChI=1S/C14H16N4O2S/c1-3-6-18-12-9(13(19)17-14(18)20)15-11(16-12)10-8(4-2)5-7-21-10/h5,7H,3-4,6H2,1-2H3,(H,15,16)(H,17,19,20)
InChIKeyMXKCUJABYQTZHH-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.11
Rot. Bonds4

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

8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione (PubChem CID 115925490) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione
PubChem CID115925490
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(-c3sccc3CC)nc21
InChIInChI=1S/C14H16N4O2S/c1-3-6-18-12-9(13(19)17-14(18)20)15-11(16-12)10-8(4-2)5-7-21-10/h5,7H,3-4,6H2,1-2H3,(H,15,16)(H,17,19,20)
InChIKeyMXKCUJABYQTZHH-UHFFFAOYSA-N
XLogP2.11
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione
CID 115925521
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
8-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-propyl-7H-purine-2,6-dione
CID 167939861
3-ethyl-8-(4-ethylphenyl)-7H-purine-2,6-dione
CID 115600488
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
8-(1-cyclopropylethyl)-3-propyl-7H-purine-2,6-dione
CID 112568895
8-(5-chlorofuran-2-yl)-3-ethyl-7H-purine-2,6-dione
CID 106688329
8-(oxolan-2-yl)-3-propyl-7H-purine-2,6-dione
CID 112568856

Frequently Asked Questions

What is the IUPAC name of 8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione (CID 115925490) is 8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3sccc3CC)nc21.
What is the InChIKey of 8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione?
The InChIKey is MXKCUJABYQTZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-3-6-18-12-9(13(19)17-14(18)20)15-11(16-12)10-8(4-2)5-7-21-10/h5,7H,3-4,6H2,1-2H3,(H,15,16)(H,17,19,20).
What are the key properties of 8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione?
8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione has a molecular weight of 304.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 115925490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).