3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one

C11H13BrN2OS — CID 102685349

IUPAC3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(CC(C)CBr)cnc12
InChIInChI=1S/C11H13BrN2OS/c1-7(3-12)4-14-6-13-9-8(2)5-16-10(9)11(14)15/h5-7H,3-4H2,1-2H3
InChIKeyTVLXMDIQOWWFIH-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.80
Rot. Bonds3

About 3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one

3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one (PubChem CID 102685349) has the molecular formula C11H13BrN2OS and a molecular weight of 301.21 g/mol. Its IUPAC name is 3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one
PubChem CID102685349
Molecular FormulaC11H13BrN2OS
Molecular Weight301.21 g/mol
Exact Mass299.99
IUPAC Name3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(CC(C)CBr)cnc12
InChIInChI=1S/C11H13BrN2OS/c1-7(3-12)4-14-6-13-9-8(2)5-16-10(9)11(14)15/h5-7H,3-4H2,1-2H3
InChIKeyTVLXMDIQOWWFIH-UHFFFAOYSA-N
XLogP2.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one (CID 102685349) is 3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one is Cc1csc2c(=O)n(CC(C)CBr)cnc12.
What is the InChIKey of 3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is TVLXMDIQOWWFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS/c1-7(3-12)4-14-6-13-9-8(2)5-16-10(9)11(14)15/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one?
3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 301.21 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 102685349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).