7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione

C18H22N4O2S — CID 67567721

IUPAC7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C=Cc3cccs3)n2C)n(CCC)c1=O
InChIInChI=1S/C18H22N4O2S/c1-4-10-21-16-15(17(23)22(11-5-2)18(21)24)20(3)14(19-16)9-8-13-7-6-12-25-13/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyFKKHQVNLSKFCPS-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.95
Rot. Bonds6

About 7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione

7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione (PubChem CID 67567721) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione
PubChem CID67567721
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C=Cc3cccs3)n2C)n(CCC)c1=O
InChIInChI=1S/C18H22N4O2S/c1-4-10-21-16-15(17(23)22(11-5-2)18(21)24)20(3)14(19-16)9-8-13-7-6-12-25-13/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyFKKHQVNLSKFCPS-UHFFFAOYSA-N
XLogP2.95
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione?
The IUPAC name of 7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione (CID 67567721) is 7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione.
What is the SMILES notation for 7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione?
The canonical SMILES for 7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione is CCCn1c(=O)c2c(nc(C=Cc3cccs3)n2C)n(CCC)c1=O.
What is the InChIKey of 7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione?
The InChIKey is FKKHQVNLSKFCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-4-10-21-16-15(17(23)22(11-5-2)18(21)24)20(3)14(19-16)9-8-13-7-6-12-25-13/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of 7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione?
7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione has a molecular weight of 358.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione is sourced from PubChem (CID 67567721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).