7-ethoxy-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane

C13H19NOS — CID 131653751

IUPAC7-ethoxy-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane
SMILESCCOC1C2CCC1N(Cc1ccsc1)C2
InChIInChI=1S/C13H19NOS/c1-2-15-13-11-3-4-12(13)14(8-11)7-10-5-6-16-9-10/h5-6,9,11-13H,2-4,7-8H2,1H3
InChIKeyQIXHTGGDPVNURU-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.75
Rot. Bonds4

About 7-ethoxy-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane

7-ethoxy-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 131653751) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 7-ethoxy-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name7-ethoxy-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane
PubChem CID131653751
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name7-ethoxy-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane
SMILESCCOC1C2CCC1N(Cc1ccsc1)C2
InChIInChI=1S/C13H19NOS/c1-2-15-13-11-3-4-12(13)14(8-11)7-10-5-6-16-9-10/h5-6,9,11-13H,2-4,7-8H2,1H3
InChIKeyQIXHTGGDPVNURU-UHFFFAOYSA-N
XLogP2.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(pyridin-2-ylmethoxy)-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane
CID 134071686
7-ethoxy-2-(thiophen-2-ylmethyl)-2-azabicyclo[2.2.1]heptane
CID 131653185
2-cyclopropyl-5-methyl-1-(thiophen-3-ylmethyl)piperazine
CID 64846089
2-cyclohexyl-5-propyl-1-(thiophen-3-ylmethyl)piperazine
CID 64839573
4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210690
(3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97377225
1-[1-(thiophen-3-ylmethyl)piperidin-2-yl]propan-1-ol
CID 115882861
1-(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-2-thiophen-3-ylethanone
CID 131655302
(3aR,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 125188104
4-[[(1R,4S,7S)-7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyl-1,3-thiazole
CID 124803036
5-[(2R,4S)-4-methoxy-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 129001016
4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid
CID 114426332

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 7-ethoxy-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane (CID 131653751) is 7-ethoxy-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 7-ethoxy-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 7-ethoxy-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane is CCOC1C2CCC1N(Cc1ccsc1)C2.
What is the InChIKey of 7-ethoxy-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is QIXHTGGDPVNURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-2-15-13-11-3-4-12(13)14(8-11)7-10-5-6-16-9-10/h5-6,9,11-13H,2-4,7-8H2,1H3.
What are the key properties of 7-ethoxy-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane?
7-ethoxy-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 237.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 131653751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).