8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

C20H26N4O2S — CID 146071442

IUPAC8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc(C(C)(C)C)s3)n2C)n(CC)c1=O
InChIInChI=1S/C20H26N4O2S/c1-7-23-17-16(18(25)24(8-2)19(23)26)22(6)15(21-17)12-10-13-9-11-14(27-13)20(3,4)5/h9-12H,7-8H2,1-6H3/b12-10+
InChIKeyDKZLSPMUKQUXJT-ZRDIBKRKSA-N
MW386.52 g/mol
LogP3.47
Rot. Bonds4

About 8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (PubChem CID 146071442) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
PubChem CID146071442
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc(C(C)(C)C)s3)n2C)n(CC)c1=O
InChIInChI=1S/C20H26N4O2S/c1-7-23-17-16(18(25)24(8-2)19(23)26)22(6)15(21-17)12-10-13-9-11-14(27-13)20(3,4)5/h9-12H,7-8H2,1-6H3/b12-10+
InChIKeyDKZLSPMUKQUXJT-ZRDIBKRKSA-N
XLogP3.47
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione with MolForge

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Related Compounds

1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 135704743
8-[2-(4-ethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074108
8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448931
8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 135665339
1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione
CID 175091765
8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 71695883
8-[2-(2,3-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074085
8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448976
7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione
CID 67567721
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074128
8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074188
8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 54510556

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (CID 146071442) is 8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(/C=C/c3ccc(C(C)(C)C)s3)n2C)n(CC)c1=O.
What is the InChIKey of 8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The InChIKey is DKZLSPMUKQUXJT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-7-23-17-16(18(25)24(8-2)19(23)26)22(6)15(21-17)12-10-13-9-11-14(27-13)20(3,4)5/h9-12H,7-8H2,1-6H3/b12-10+.
What are the key properties of 8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione has a molecular weight of 386.52 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 146071442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).