5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one

C9H10N2OS2 — CID 78272115

IUPAC5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one
SMILESCC1=C(C)C2C(=O)N=C(CS)N=C2S1
InChIInChI=1S/C9H10N2OS2/c1-4-5(2)14-9-7(4)8(12)10-6(3-13)11-9/h7,13H,3H2,1-2H3
InChIKeyBSUDIUSQJIRSLQ-UHFFFAOYSA-N
MW226.33 g/mol
LogP1.91
Rot. Bonds1

About 5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one (PubChem CID 78272115) has the molecular formula C9H10N2OS2 and a molecular weight of 226.33 g/mol. Its IUPAC name is 5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one
PubChem CID78272115
Molecular FormulaC9H10N2OS2
Molecular Weight226.33 g/mol
Exact Mass226.02
IUPAC Name5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one
SMILESCC1=C(C)C2C(=O)N=C(CS)N=C2S1
InChIInChI=1S/C9H10N2OS2/c1-4-5(2)14-9-7(4)8(12)10-6(3-13)11-9/h7,13H,3H2,1-2H3
InChIKeyBSUDIUSQJIRSLQ-UHFFFAOYSA-N
XLogP1.91
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one (CID 78272115) is 5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one is CC1=C(C)C2C(=O)N=C(CS)N=C2S1.
What is the InChIKey of 5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BSUDIUSQJIRSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS2/c1-4-5(2)14-9-7(4)8(12)10-6(3-13)11-9/h7,13H,3H2,1-2H3.
What are the key properties of 5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 226.33 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 78272115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).