5-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)thiophene-2-carbonitrile

C13H11N5O2S — CID 154720378

IUPAC5-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)thiophene-2-carbonitrile
SMILESCn1c(=O)c2nc(-c3ccc(C#N)s3)n(C)c2n(C)c1=O
InChIInChI=1S/C13H11N5O2S/c1-16-10(8-5-4-7(6-14)21-8)15-9-11(16)17(2)13(20)18(3)12(9)19/h4-5H,1-3H3
InChIKeyQSHVBMSPSZWVDI-UHFFFAOYSA-N
MW301.33 g/mol
LogP0.57
Rot. Bonds1

About 5-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)thiophene-2-carbonitrile

5-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)thiophene-2-carbonitrile (PubChem CID 154720378) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is 5-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)thiophene-2-carbonitrile
PubChem CID154720378
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Name5-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)thiophene-2-carbonitrile
SMILESCn1c(=O)c2nc(-c3ccc(C#N)s3)n(C)c2n(C)c1=O
InChIInChI=1S/C13H11N5O2S/c1-16-10(8-5-4-7(6-14)21-8)15-9-11(16)17(2)13(20)18(3)12(9)19/h4-5H,1-3H3
InChIKeyQSHVBMSPSZWVDI-UHFFFAOYSA-N
XLogP0.57
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-(furan-2-yl)-1,3,9-trimethylpurine-2,6-dione
CID 102432253
2-(5-bromothiophen-2-yl)-1-methylbenzimidazole-4-carbonitrile
CID 113445205
5-[5-(5-cyanothiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile
CID 11500375
8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione
CID 56972151
8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione
CID 82463686
8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione
CID 133109922
2-[4-(5-cyanothiophen-2-yl)-5-methylpyrazol-1-yl]acetic acid
CID 155964978
5-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
CID 104676908
5-(6-oxo-1H-pyrazin-2-yl)thiophene-2-carbonitrile
CID 106516140
8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione
CID 82463734
1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile
CID 169129319
5-(5-cyanothiophen-3-yl)thiophene-2-carbonitrile
CID 171537965

Frequently Asked Questions

What is the IUPAC name of 5-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)thiophene-2-carbonitrile?
The IUPAC name of 5-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)thiophene-2-carbonitrile (CID 154720378) is 5-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)thiophene-2-carbonitrile is Cn1c(=O)c2nc(-c3ccc(C#N)s3)n(C)c2n(C)c1=O.
What is the InChIKey of 5-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)thiophene-2-carbonitrile?
The InChIKey is QSHVBMSPSZWVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S/c1-16-10(8-5-4-7(6-14)21-8)15-9-11(16)17(2)13(20)18(3)12(9)19/h4-5H,1-3H3.
What are the key properties of 5-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)thiophene-2-carbonitrile?
5-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)thiophene-2-carbonitrile has a molecular weight of 301.33 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 154720378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).