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

C13H19NOS — CID 131653185

IUPAC7-ethoxy-2-(thiophen-2-ylmethyl)-2-azabicyclo[2.2.1]heptane
SMILESCCOC1C2CCC1N(Cc1cccs1)C2
InChIInChI=1S/C13H19NOS/c1-2-15-13-10-5-6-12(13)14(8-10)9-11-4-3-7-16-11/h3-4,7,10,12-13H,2,5-6,8-9H2,1H3
InChIKeyIQFBXMMNVMEXJT-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.75
Rot. Bonds4

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

7-ethoxy-2-(thiophen-2-ylmethyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 131653185) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 7-ethoxy-2-(thiophen-2-ylmethyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name7-ethoxy-2-(thiophen-2-ylmethyl)-2-azabicyclo[2.2.1]heptane
PubChem CID131653185
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name7-ethoxy-2-(thiophen-2-ylmethyl)-2-azabicyclo[2.2.1]heptane
SMILESCCOC1C2CCC1N(Cc1cccs1)C2
InChIInChI=1S/C13H19NOS/c1-2-15-13-10-5-6-12(13)14(8-10)9-11-4-3-7-16-11/h3-4,7,10,12-13H,2,5-6,8-9H2,1H3
InChIKeyIQFBXMMNVMEXJT-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

(3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97380135
(3R,3aR,7aS)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124826232
2-butan-2-yl-5-cyclopropyl-1-(thiophen-2-ylmethyl)piperazine
CID 64862427
(3aR,5S,7aR)-5-(methoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124790695
(4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97377270
2-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-amine
CID 83686000
1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone
CID 124869984
7-methyl-3-propyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64870012
(3R,8aR)-3-methyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792153
2-(1,3-dioxolan-2-yl)-1-(thiophen-2-ylmethyl)piperidine
CID 84593778
4-[[(2S,3R)-3-methoxy-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
CID 97470361
2-cyclopropyl-5-ethyl-1-(2-thiophen-2-ylethyl)piperazine
CID 64843303

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-(thiophen-2-ylmethyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 7-ethoxy-2-(thiophen-2-ylmethyl)-2-azabicyclo[2.2.1]heptane (CID 131653185) is 7-ethoxy-2-(thiophen-2-ylmethyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 7-ethoxy-2-(thiophen-2-ylmethyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 7-ethoxy-2-(thiophen-2-ylmethyl)-2-azabicyclo[2.2.1]heptane is CCOC1C2CCC1N(Cc1cccs1)C2.
What is the InChIKey of 7-ethoxy-2-(thiophen-2-ylmethyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is IQFBXMMNVMEXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-2-15-13-10-5-6-12(13)14(8-10)9-11-4-3-7-16-11/h3-4,7,10,12-13H,2,5-6,8-9H2,1H3.
What are the key properties of 7-ethoxy-2-(thiophen-2-ylmethyl)-2-azabicyclo[2.2.1]heptane?
7-ethoxy-2-(thiophen-2-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-2-ylmethyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 131653185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).