3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C14H16N4OS2 — CID 17375736

IUPAC3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2[nH]c(=S)n(-c3cc(C)n(C)n3)c(=O)c12
InChIInChI=1S/C14H16N4OS2/c1-5-9-8(3)21-12-11(9)13(19)18(14(20)15-12)10-6-7(2)17(4)16-10/h6H,5H2,1-4H3,(H,15,20)
InChIKeyNNVKCOBUUGLGSL-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.02
Rot. Bonds2

About 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 17375736) has the molecular formula C14H16N4OS2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID17375736
Molecular FormulaC14H16N4OS2
Molecular Weight320.44 g/mol
Exact Mass320.08
IUPAC Name3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2[nH]c(=S)n(-c3cc(C)n(C)n3)c(=O)c12
InChIInChI=1S/C14H16N4OS2/c1-5-9-8(3)21-12-11(9)13(19)18(14(20)15-12)10-6-7(2)17(4)16-10/h6H,5H2,1-4H3,(H,15,20)
InChIKeyNNVKCOBUUGLGSL-UHFFFAOYSA-N
XLogP3.02
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 17375736) is 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2[nH]c(=S)n(-c3cc(C)n(C)n3)c(=O)c12.
What is the InChIKey of 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NNVKCOBUUGLGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS2/c1-5-9-8(3)21-12-11(9)13(19)18(14(20)15-12)10-6-7(2)17(4)16-10/h6H,5H2,1-4H3,(H,15,20).
What are the key properties of 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 320.44 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17375736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).