4-(4-bromo-5-methylthiophen-2-yl)-3-propan-2-ylpiperidine-2,6-dione

C13H16BrNO2S — CID 102845439

IUPAC4-(4-bromo-5-methylthiophen-2-yl)-3-propan-2-ylpiperidine-2,6-dione
SMILESCc1sc(C2CC(=O)NC(=O)C2C(C)C)cc1Br
InChIInChI=1S/C13H16BrNO2S/c1-6(2)12-8(4-11(16)15-13(12)17)10-5-9(14)7(3)18-10/h5-6,8,12H,4H2,1-3H3,(H,15,16,17)
InChIKeyYAMBYODGNJGMSG-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.22
Rot. Bonds2

About 4-(4-bromo-5-methylthiophen-2-yl)-3-propan-2-ylpiperidine-2,6-dione

4-(4-bromo-5-methylthiophen-2-yl)-3-propan-2-ylpiperidine-2,6-dione (PubChem CID 102845439) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 4-(4-bromo-5-methylthiophen-2-yl)-3-propan-2-ylpiperidine-2,6-dione.

Molecular Properties

Compound Name4-(4-bromo-5-methylthiophen-2-yl)-3-propan-2-ylpiperidine-2,6-dione
PubChem CID102845439
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name4-(4-bromo-5-methylthiophen-2-yl)-3-propan-2-ylpiperidine-2,6-dione
SMILESCc1sc(C2CC(=O)NC(=O)C2C(C)C)cc1Br
InChIInChI=1S/C13H16BrNO2S/c1-6(2)12-8(4-11(16)15-13(12)17)10-5-9(14)7(3)18-10/h5-6,8,12H,4H2,1-3H3,(H,15,16,17)
InChIKeyYAMBYODGNJGMSG-UHFFFAOYSA-N
XLogP3.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-methylthiophen-2-yl)-3-propan-2-ylpiperidine-2,6-dione?
The IUPAC name of 4-(4-bromo-5-methylthiophen-2-yl)-3-propan-2-ylpiperidine-2,6-dione (CID 102845439) is 4-(4-bromo-5-methylthiophen-2-yl)-3-propan-2-ylpiperidine-2,6-dione.
What is the SMILES notation for 4-(4-bromo-5-methylthiophen-2-yl)-3-propan-2-ylpiperidine-2,6-dione?
The canonical SMILES for 4-(4-bromo-5-methylthiophen-2-yl)-3-propan-2-ylpiperidine-2,6-dione is Cc1sc(C2CC(=O)NC(=O)C2C(C)C)cc1Br.
What is the InChIKey of 4-(4-bromo-5-methylthiophen-2-yl)-3-propan-2-ylpiperidine-2,6-dione?
The InChIKey is YAMBYODGNJGMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-6(2)12-8(4-11(16)15-13(12)17)10-5-9(14)7(3)18-10/h5-6,8,12H,4H2,1-3H3,(H,15,16,17).
What are the key properties of 4-(4-bromo-5-methylthiophen-2-yl)-3-propan-2-ylpiperidine-2,6-dione?
4-(4-bromo-5-methylthiophen-2-yl)-3-propan-2-ylpiperidine-2,6-dione has a molecular weight of 330.25 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5-methylthiophen-2-yl)-3-propan-2-ylpiperidine-2,6-dione is sourced from PubChem (CID 102845439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).