5-(methylamino)-3-thiophen-3-yl-3-azabicyclo[5.1.0]octan-4-one

C12H16N2OS — CID 20589846

IUPAC5-(methylamino)-3-thiophen-3-yl-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(c2ccsc2)C1=O
InChIInChI=1S/C12H16N2OS/c1-13-11-5-8-4-9(8)6-14(12(11)15)10-2-3-16-7-10/h2-3,7-9,11,13H,4-6H2,1H3
InChIKeyQIVAABWSYNEWJY-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.71
Rot. Bonds2

About 5-(methylamino)-3-thiophen-3-yl-3-azabicyclo[5.1.0]octan-4-one

5-(methylamino)-3-thiophen-3-yl-3-azabicyclo[5.1.0]octan-4-one (PubChem CID 20589846) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 5-(methylamino)-3-thiophen-3-yl-3-azabicyclo[5.1.0]octan-4-one.

Molecular Properties

Compound Name5-(methylamino)-3-thiophen-3-yl-3-azabicyclo[5.1.0]octan-4-one
PubChem CID20589846
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name5-(methylamino)-3-thiophen-3-yl-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(c2ccsc2)C1=O
InChIInChI=1S/C12H16N2OS/c1-13-11-5-8-4-9(8)6-14(12(11)15)10-2-3-16-7-10/h2-3,7-9,11,13H,4-6H2,1H3
InChIKeyQIVAABWSYNEWJY-UHFFFAOYSA-N
XLogP1.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-3-thiophen-3-yl-3-azabicyclo[5.1.0]octan-4-one?
The IUPAC name of 5-(methylamino)-3-thiophen-3-yl-3-azabicyclo[5.1.0]octan-4-one (CID 20589846) is 5-(methylamino)-3-thiophen-3-yl-3-azabicyclo[5.1.0]octan-4-one.
What is the SMILES notation for 5-(methylamino)-3-thiophen-3-yl-3-azabicyclo[5.1.0]octan-4-one?
The canonical SMILES for 5-(methylamino)-3-thiophen-3-yl-3-azabicyclo[5.1.0]octan-4-one is CNC1CC2CC2CN(c2ccsc2)C1=O.
What is the InChIKey of 5-(methylamino)-3-thiophen-3-yl-3-azabicyclo[5.1.0]octan-4-one?
The InChIKey is QIVAABWSYNEWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-13-11-5-8-4-9(8)6-14(12(11)15)10-2-3-16-7-10/h2-3,7-9,11,13H,4-6H2,1H3.
What are the key properties of 5-(methylamino)-3-thiophen-3-yl-3-azabicyclo[5.1.0]octan-4-one?
5-(methylamino)-3-thiophen-3-yl-3-azabicyclo[5.1.0]octan-4-one has a molecular weight of 236.34 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-3-thiophen-3-yl-3-azabicyclo[5.1.0]octan-4-one is sourced from PubChem (CID 20589846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).