1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione

C15H18N4O2S — CID 14795484

IUPAC1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cccs3)nc2n(CCC)c1=O
InChIInChI=1S/C15H18N4O2S/c1-3-7-18-13-11(14(20)19(8-4-2)15(18)21)16-12(17-13)10-6-5-9-22-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyPQZQXCPOCQBALR-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.43
Rot. Bonds5

About 1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione

1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione (PubChem CID 14795484) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione
PubChem CID14795484
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cccs3)nc2n(CCC)c1=O
InChIInChI=1S/C15H18N4O2S/c1-3-7-18-13-11(14(20)19(8-4-2)15(18)21)16-12(17-13)10-6-5-9-22-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyPQZQXCPOCQBALR-UHFFFAOYSA-N
XLogP2.43
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione?
The IUPAC name of 1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione (CID 14795484) is 1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cccs3)nc2n(CCC)c1=O.
What is the InChIKey of 1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione?
The InChIKey is PQZQXCPOCQBALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-3-7-18-13-11(14(20)19(8-4-2)15(18)21)16-12(17-13)10-6-5-9-22-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione?
1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione has a molecular weight of 318.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione is sourced from PubChem (CID 14795484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).