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

C16H20N4OS2 — CID 5192848

IUPAC5-ethyl-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2[nH]c(=S)n(Cc3cnn(CC)c3C)c(=O)c12
InChIInChI=1S/C16H20N4OS2/c1-5-12-10(4)23-14-13(12)15(21)19(16(22)18-14)8-11-7-17-20(6-2)9(11)3/h7H,5-6,8H2,1-4H3,(H,18,22)
InChIKeyDWCIYZGDCZUUJF-UHFFFAOYSA-N
MW348.50 g/mol
LogP3.56
Rot. Bonds4

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

5-ethyl-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 5192848) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 5-ethyl-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID5192848
Molecular FormulaC16H20N4OS2
Molecular Weight348.50 g/mol
Exact Mass348.11
IUPAC Name5-ethyl-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2[nH]c(=S)n(Cc3cnn(CC)c3C)c(=O)c12
InChIInChI=1S/C16H20N4OS2/c1-5-12-10(4)23-14-13(12)15(21)19(16(22)18-14)8-11-7-17-20(6-2)9(11)3/h7H,5-6,8H2,1-4H3,(H,18,22)
InChIKeyDWCIYZGDCZUUJF-UHFFFAOYSA-N
XLogP3.56
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 53.56
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-5-methylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-ethyl-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 5192848) is 5-ethyl-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-ethyl-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2[nH]c(=S)n(Cc3cnn(CC)c3C)c(=O)c12.
What is the InChIKey of 5-ethyl-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DWCIYZGDCZUUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-5-12-10(4)23-14-13(12)15(21)19(16(22)18-14)8-11-7-17-20(6-2)9(11)3/h7H,5-6,8H2,1-4H3,(H,18,22).
What are the key properties of 5-ethyl-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5-ethyl-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 348.50 g/mol, XLogP of 3.56, 4 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-5-methylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5192848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).