3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile

C12H13N3O2S — CID 82342072

IUPAC3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile
SMILESCC(C)c1cc2c(=O)n(CCC#N)c(=O)[nH]c2s1
InChIInChI=1S/C12H13N3O2S/c1-7(2)9-6-8-10(18-9)14-12(17)15(11(8)16)5-3-4-13/h6-7H,3,5H2,1-2H3,(H,14,17)
InChIKeyPPXWZEVNFBNCGS-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.79
Rot. Bonds3

About 3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile

3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile (PubChem CID 82342072) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile
PubChem CID82342072
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile
SMILESCC(C)c1cc2c(=O)n(CCC#N)c(=O)[nH]c2s1
InChIInChI=1S/C12H13N3O2S/c1-7(2)9-6-8-10(18-9)14-12(17)15(11(8)16)5-3-4-13/h6-7H,3,5H2,1-2H3,(H,14,17)
InChIKeyPPXWZEVNFBNCGS-UHFFFAOYSA-N
XLogP1.79
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile with MolForge

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Related Compounds

3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 82341923
4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile
CID 82342162
3-(3-hydroxypropyl)-6-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 82342099
6-ethyl-3-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 59351643
6-cyclopropyl-3-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 59351729
3-[[4-(aminomethyl)phenyl]methyl]-6-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 82342140
3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile
CID 58203464
3,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 67557929
3-(1-aminopropan-2-yl)-6-ethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 82342009
6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 4507745
3-(5-methyl-2-oxo-1H-imidazol-3-yl)propanenitrile
CID 154100770
3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 3101070

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile?
The IUPAC name of 3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile (CID 82342072) is 3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile.
What is the SMILES notation for 3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile?
The canonical SMILES for 3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile is CC(C)c1cc2c(=O)n(CCC#N)c(=O)[nH]c2s1.
What is the InChIKey of 3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile?
The InChIKey is PPXWZEVNFBNCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-7(2)9-6-8-10(18-9)14-12(17)15(11(8)16)5-3-4-13/h6-7H,3,5H2,1-2H3,(H,14,17).
What are the key properties of 3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile?
3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile has a molecular weight of 263.32 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile is sourced from PubChem (CID 82342072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).