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

C16H20N4OS2 — CID 3252940

IUPAC5-ethyl-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2[nH]c(=S)n(-c3c(C)nn(CC)c3C)c(=O)c12
InChIInChI=1S/C16H20N4OS2/c1-6-11-10(5)23-14-12(11)15(21)20(16(22)17-14)13-8(3)18-19(7-2)9(13)4/h6-7H2,1-5H3,(H,17,22)
InChIKeySOIRLVVUJMWSJV-UHFFFAOYSA-N
MW348.50 g/mol
LogP3.81
Rot. Bonds3

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

5-ethyl-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3252940) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 5-ethyl-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3252940
Molecular FormulaC16H20N4OS2
Molecular Weight348.50 g/mol
Exact Mass348.11
IUPAC Name5-ethyl-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2[nH]c(=S)n(-c3c(C)nn(CC)c3C)c(=O)c12
InChIInChI=1S/C16H20N4OS2/c1-6-11-10(5)23-14-12(11)15(21)20(16(22)17-14)13-8(3)18-19(7-2)9(13)4/h6-7H2,1-5H3,(H,17,22)
InChIKeySOIRLVVUJMWSJV-UHFFFAOYSA-N
XLogP3.81
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 53.81
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 5-ethyl-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-ethyl-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 3252940) is 5-ethyl-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-ethyl-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2[nH]c(=S)n(-c3c(C)nn(CC)c3C)c(=O)c12.
What is the InChIKey of 5-ethyl-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SOIRLVVUJMWSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-6-11-10(5)23-14-12(11)15(21)20(16(22)17-14)13-8(3)18-19(7-2)9(13)4/h6-7H2,1-5H3,(H,17,22).
What are the key properties of 5-ethyl-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5-ethyl-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 348.50 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3252940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).