1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione

C13H13Br2NO3S — CID 62935317

IUPAC1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione
SMILESCC1(C)CC(=O)N(CC(=O)c2cc(Br)sc2Br)C(=O)C1
InChIInChI=1S/C13H13Br2NO3S/c1-13(2)4-10(18)16(11(19)5-13)6-8(17)7-3-9(14)20-12(7)15/h3H,4-6H2,1-2H3
InChIKeyJJTPAQHMJVROSL-UHFFFAOYSA-N
MW423.13 g/mol
LogP3.63
Rot. Bonds3

About 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione

1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione (PubChem CID 62935317) has the molecular formula C13H13Br2NO3S and a molecular weight of 423.13 g/mol. Its IUPAC name is 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione.

Molecular Properties

Compound Name1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione
PubChem CID62935317
Molecular FormulaC13H13Br2NO3S
Molecular Weight423.13 g/mol
Exact Mass420.90
IUPAC Name1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione
SMILESCC1(C)CC(=O)N(CC(=O)c2cc(Br)sc2Br)C(=O)C1
InChIInChI=1S/C13H13Br2NO3S/c1-13(2)4-10(18)16(11(19)5-13)6-8(17)7-3-9(14)20-12(7)15/h3H,4-6H2,1-2H3
InChIKeyJJTPAQHMJVROSL-UHFFFAOYSA-N
XLogP3.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.13
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione?
The IUPAC name of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione (CID 62935317) is 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione.
What is the SMILES notation for 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione?
The canonical SMILES for 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione is CC1(C)CC(=O)N(CC(=O)c2cc(Br)sc2Br)C(=O)C1.
What is the InChIKey of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione?
The InChIKey is JJTPAQHMJVROSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO3S/c1-13(2)4-10(18)16(11(19)5-13)6-8(17)7-3-9(14)20-12(7)15/h3H,4-6H2,1-2H3.
What are the key properties of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione?
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione has a molecular weight of 423.13 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione is sourced from PubChem (CID 62935317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).