(9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone

C18H21NO3S — CID 134074577

IUPAC(9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCOC1C2CCC1N(C(=O)c1sc3ccccc3c1C)CCO2
InChIInChI=1S/C18H21NO3S/c1-11-12-5-3-4-6-15(12)23-17(11)18(20)19-9-10-22-14-8-7-13(19)16(14)21-2/h3-6,13-14,16H,7-10H2,1-2H3
InChIKeyTYXWUDDSVQRLNI-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.23
Rot. Bonds2

About (9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone

(9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 134074577) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
PubChem CID134074577
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCOC1C2CCC1N(C(=O)c1sc3ccccc3c1C)CCO2
InChIInChI=1S/C18H21NO3S/c1-11-12-5-3-4-6-15(12)23-17(11)18(20)19-9-10-22-14-8-7-13(19)16(14)21-2/h3-6,13-14,16H,7-10H2,1-2H3
InChIKeyTYXWUDDSVQRLNI-UHFFFAOYSA-N
XLogP3.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-quinolin-4-ylmethanone
CID 98811723
1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811860
[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-quinolin-2-ylmethanone
CID 98811679
(3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 124513715
methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 43410173
1-(9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-3-phenoxypropan-1-one
CID 131662995
[(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-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 43421254
2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid
CID 124697788
(E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 98811704
ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
CID 52812103

Frequently Asked Questions

What is the IUPAC name of (9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of (9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone (CID 134074577) is (9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone is COC1C2CCC1N(C(=O)c1sc3ccccc3c1C)CCO2.
What is the InChIKey of (9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone?
The InChIKey is TYXWUDDSVQRLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-11-12-5-3-4-6-15(12)23-17(11)18(20)19-9-10-22-14-8-7-13(19)16(14)21-2/h3-6,13-14,16H,7-10H2,1-2H3.
What are the key properties of (9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone?
(9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 331.44 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 134074577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).