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

C11H14N2O2S2 — CID 2431989

IUPAC3-(2-methoxyethyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(=S)[nH]c2sc(C)c(C)c2c1=O
InChIInChI=1S/C11H14N2O2S2/c1-6-7(2)17-9-8(6)10(14)13(4-5-15-3)11(16)12-9/h4-5H2,1-3H3,(H,12,16)
InChIKeyPIOFDWSEMKVXDU-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.38
Rot. Bonds3

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

3-(2-methoxyethyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2431989) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2431989
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC Name3-(2-methoxyethyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(=S)[nH]c2sc(C)c(C)c2c1=O
InChIInChI=1S/C11H14N2O2S2/c1-6-7(2)17-9-8(6)10(14)13(4-5-15-3)11(16)12-9/h4-5H2,1-3H3,(H,12,16)
InChIKeyPIOFDWSEMKVXDU-UHFFFAOYSA-N
XLogP2.38
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxyethyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methoxyethyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 2431989) is 3-(2-methoxyethyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-methoxyethyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methoxyethyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is COCCn1c(=S)[nH]c2sc(C)c(C)c2c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PIOFDWSEMKVXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c1-6-7(2)17-9-8(6)10(14)13(4-5-15-3)11(16)12-9/h4-5H2,1-3H3,(H,12,16).
What are the key properties of 3-(2-methoxyethyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(2-methoxyethyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 270.38 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2431989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).