1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone

C18H21NO3S — CID 98811860

IUPAC1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
SMILESCCO[C@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1csc2ccccc12
InChIInChI=1S/C18H21NO3S/c1-2-21-17-14-7-8-15(17)22-10-9-19(14)18(20)13-11-23-16-6-4-3-5-12(13)16/h3-6,11,14-15,17H,2,7-10H2,1H3/t14-,15-,17+/m1/s1
InChIKeyJGMATTRCZXGMBG-INMHGKMJSA-N
MW331.44 g/mol
LogP3.31
Rot. Bonds3

About 1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone

1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone (PubChem CID 98811860) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
PubChem CID98811860
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
SMILESCCO[C@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1csc2ccccc12
InChIInChI=1S/C18H21NO3S/c1-2-21-17-14-7-8-15(17)22-10-9-19(14)18(20)13-11-23-16-6-4-3-5-12(13)16/h3-6,11,14-15,17H,2,7-10H2,1H3/t14-,15-,17+/m1/s1
InChIKeyJGMATTRCZXGMBG-INMHGKMJSA-N
XLogP3.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone
CID 98811849
[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone
CID 98811848
2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811817
(2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811866
(9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 134074577
[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-quinolin-4-ylmethanone
CID 98811723
1-(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-2-thiophen-3-ylethanone
CID 131655302
(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 131653575
1-benzothiophen-2-yl-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811972
1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone
CID 98811797
1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636244
(5-methylthiadiazol-4-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131679884

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The IUPAC name of 1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone (CID 98811860) is 1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone.
What is the SMILES notation for 1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The canonical SMILES for 1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone is CCO[C@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The InChIKey is JGMATTRCZXGMBG-INMHGKMJSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-2-21-17-14-7-8-15(17)22-10-9-19(14)18(20)13-11-23-16-6-4-3-5-12(13)16/h3-6,11,14-15,17H,2,7-10H2,1H3/t14-,15-,17+/m1/s1.
What are the key properties of 1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone has a molecular weight of 331.44 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone is sourced from PubChem (CID 98811860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).