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

C9H10N2O2S2 — CID 16767839

IUPAC3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C9H10N2O2S2/c1-13-4-3-11-8(12)6-2-5-15-7(6)10-9(11)14/h2,5H,3-4H2,1H3,(H,10,14)
InChIKeyMCKRQMZKTAUSOT-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.77
Rot. Bonds3

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

3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 16767839) has the molecular formula C9H10N2O2S2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID16767839
Molecular FormulaC9H10N2O2S2
Molecular Weight242.32 g/mol
Exact Mass242.02
IUPAC Name3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C9H10N2O2S2/c1-13-4-3-11-8(12)6-2-5-15-7(6)10-9(11)14/h2,5H,3-4H2,1H3,(H,10,14)
InChIKeyMCKRQMZKTAUSOT-UHFFFAOYSA-N
XLogP1.77
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.77
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)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 16767839) is 3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is COCCn1c(=S)[nH]c2sccc2c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MCKRQMZKTAUSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S2/c1-13-4-3-11-8(12)6-2-5-15-7(6)10-9(11)14/h2,5H,3-4H2,1H3,(H,10,14).
What are the key properties of 3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 242.32 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16767839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).