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

C15H17NO3S — CID 64835302

IUPAC3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)C3C(C2=O)C3(C)C)c(C)s1
InChIInChI=1S/C15H17NO3S/c1-7-5-9(8(2)20-7)10(17)6-16-13(18)11-12(14(16)19)15(11,3)4/h5,11-12H,6H2,1-4H3
InChIKeyOUXJXDPIBHHZTL-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.19
Rot. Bonds3

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

3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64835302) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64835302
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)C3C(C2=O)C3(C)C)c(C)s1
InChIInChI=1S/C15H17NO3S/c1-7-5-9(8(2)20-7)10(17)6-16-13(18)11-12(14(16)19)15(11,3)4/h5,11-12H,6H2,1-4H3
InChIKeyOUXJXDPIBHHZTL-UHFFFAOYSA-N
XLogP2.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.19
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-dimethylthiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64835302) is 3-[2-(2,5-dimethylthiophen-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-dimethylthiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(C(=O)CN2C(=O)C3C(C2=O)C3(C)C)c(C)s1.
What is the InChIKey of 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is OUXJXDPIBHHZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-7-5-9(8(2)20-7)10(17)6-16-13(18)11-12(14(16)19)15(11,3)4/h5,11-12H,6H2,1-4H3.
What are the key properties of 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 291.37 g/mol, XLogP of 2.19, 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-dimethylthiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64835302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).