3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C13H11Br2NO3S — CID 64835678

IUPAC3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(CC(=O)c3cc(Br)sc3Br)C(=O)C21
InChIInChI=1S/C13H11Br2NO3S/c1-13(2)8-9(13)12(19)16(11(8)18)4-6(17)5-3-7(14)20-10(5)15/h3,8-9H,4H2,1-2H3
InChIKeyCKEDCBJDQMMXQX-UHFFFAOYSA-N
MW421.11 g/mol
LogP3.10
Rot. Bonds3

About 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64835678) has the molecular formula C13H11Br2NO3S and a molecular weight of 421.11 g/mol. Its IUPAC name is 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64835678
Molecular FormulaC13H11Br2NO3S
Molecular Weight421.11 g/mol
Exact Mass418.88
IUPAC Name3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(CC(=O)c3cc(Br)sc3Br)C(=O)C21
InChIInChI=1S/C13H11Br2NO3S/c1-13(2)8-9(13)12(19)16(11(8)18)4-6(17)5-3-7(14)20-10(5)15/h3,8-9H,4H2,1-2H3
InChIKeyCKEDCBJDQMMXQX-UHFFFAOYSA-N
XLogP3.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.11
LogP ≤ 53.10
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 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64835678) is 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(CC(=O)c3cc(Br)sc3Br)C(=O)C21.
What is the InChIKey of 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is CKEDCBJDQMMXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO3S/c1-13(2)8-9(13)12(19)16(11(8)18)4-6(17)5-3-7(14)20-10(5)15/h3,8-9H,4H2,1-2H3.
What are the key properties of 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 421.11 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64835678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).