(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone

C13H17NO2S — CID 122243172

IUPAC(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
SMILESCOC1CC2CCC(C1)N2C(=O)c1ccsc1
InChIInChI=1S/C13H17NO2S/c1-16-12-6-10-2-3-11(7-12)14(10)13(15)9-4-5-17-8-9/h4-5,8,10-12H,2-3,6-7H2,1H3
InChIKeyZCTUBDRLFMLBDC-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.53
Rot. Bonds2

About (3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone

(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone (PubChem CID 122243172) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone.

Molecular Properties

Compound Name(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
PubChem CID122243172
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
SMILESCOC1CC2CCC(C1)N2C(=O)c1ccsc1
InChIInChI=1S/C13H17NO2S/c1-16-12-6-10-2-3-11(7-12)14(10)13(15)9-4-5-17-8-9/h4-5,8,10-12H,2-3,6-7H2,1H3
InChIKeyZCTUBDRLFMLBDC-UHFFFAOYSA-N
XLogP2.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone?
The IUPAC name of (3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone (CID 122243172) is (3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone.
What is the SMILES notation for (3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone?
The canonical SMILES for (3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone is COC1CC2CCC(C1)N2C(=O)c1ccsc1.
What is the InChIKey of (3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone?
The InChIKey is ZCTUBDRLFMLBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-16-12-6-10-2-3-11(7-12)14(10)13(15)9-4-5-17-8-9/h4-5,8,10-12H,2-3,6-7H2,1H3.
What are the key properties of (3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone?
(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone has a molecular weight of 251.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone is sourced from PubChem (CID 122243172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).