5,6-dimethyl-3-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C14H16N4OS2 — CID 61460944

IUPAC5,6-dimethyl-3-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(C(C)Cn3cccn3)c(=O)c2c1C
InChIInChI=1S/C14H16N4OS2/c1-8(7-17-6-4-5-15-17)18-13(19)11-9(2)10(3)21-12(11)16-14(18)20/h4-6,8H,7H2,1-3H3,(H,16,20)
InChIKeyDNJPKLHBLVTAPD-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.20
Rot. Bonds3

About 5,6-dimethyl-3-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 61460944) has the molecular formula C14H16N4OS2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 5,6-dimethyl-3-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID61460944
Molecular FormulaC14H16N4OS2
Molecular Weight320.44 g/mol
Exact Mass320.08
IUPAC Name5,6-dimethyl-3-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(C(C)Cn3cccn3)c(=O)c2c1C
InChIInChI=1S/C14H16N4OS2/c1-8(7-17-6-4-5-15-17)18-13(19)11-9(2)10(3)21-12(11)16-14(18)20/h4-6,8H,7H2,1-3H3,(H,16,20)
InChIKeyDNJPKLHBLVTAPD-UHFFFAOYSA-N
XLogP3.20
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.20
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 5,6-dimethyl-3-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 61460944) is 5,6-dimethyl-3-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2[nH]c(=S)n(C(C)Cn3cccn3)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DNJPKLHBLVTAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS2/c1-8(7-17-6-4-5-15-17)18-13(19)11-9(2)10(3)21-12(11)16-14(18)20/h4-6,8H,7H2,1-3H3,(H,16,20).
What are the key properties of 5,6-dimethyl-3-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 320.44 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 61460944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).