1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate

C17H20N2O2S2 — CID 59291442

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate
SMILESCc1ccc(-c2sccc2NC(=O)OC2CN3CCC2CC3)s1
InChIInChI=1S/C17H20N2O2S2/c1-11-2-3-15(23-11)16-13(6-9-22-16)18-17(20)21-14-10-19-7-4-12(14)5-8-19/h2-3,6,9,12,14H,4-5,7-8,10H2,1H3,(H,18,20)
InChIKeyBDEKZJLSNOKUCX-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.43
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate (PubChem CID 59291442) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate
PubChem CID59291442
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate
SMILESCc1ccc(-c2sccc2NC(=O)OC2CN3CCC2CC3)s1
InChIInChI=1S/C17H20N2O2S2/c1-11-2-3-15(23-11)16-13(6-9-22-16)18-17(20)21-14-10-19-7-4-12(14)5-8-19/h2-3,6,9,12,14H,4-5,7-8,10H2,1H3,(H,18,20)
InChIKeyBDEKZJLSNOKUCX-UHFFFAOYSA-N
XLogP4.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate (CID 59291442) is 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate is Cc1ccc(-c2sccc2NC(=O)OC2CN3CCC2CC3)s1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate?
The InChIKey is BDEKZJLSNOKUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-11-2-3-15(23-11)16-13(6-9-22-16)18-17(20)21-14-10-19-7-4-12(14)5-8-19/h2-3,6,9,12,14H,4-5,7-8,10H2,1H3,(H,18,20).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate has a molecular weight of 348.49 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate is sourced from PubChem (CID 59291442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).