[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone

C18H23NOS — CID 124739031

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2S1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C18H23NOS/c20-18(17-11-14-6-3-4-8-16(14)21-17)19-10-9-13-5-1-2-7-15(13)12-19/h3-4,6,8,13,15,17H,1-2,5,7,9-12H2/t13-,15-,17-/m0/s1
InChIKeyRZLYCJDLTRLGTB-QRTARXTBSA-N
MW301.45 g/mol
LogP3.74
Rot. Bonds1

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone (PubChem CID 124739031) has the molecular formula C18H23NOS and a molecular weight of 301.45 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone
PubChem CID124739031
Molecular FormulaC18H23NOS
Molecular Weight301.45 g/mol
Exact Mass301.15
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2S1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C18H23NOS/c20-18(17-11-14-6-3-4-8-16(14)21-17)19-10-9-13-5-1-2-7-15(13)12-19/h3-4,6,8,13,15,17H,1-2,5,7,9-12H2/t13-,15-,17-/m0/s1
InChIKeyRZLYCJDLTRLGTB-QRTARXTBSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone with MolForge

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Related Compounds

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3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119637410
2,3-dihydro-1-benzothiophen-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562129
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120727500
[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95759137
2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
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(2S)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 66262994
N-[1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide
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2,3-dihydro-1-benzothiophen-2-yl-(2-phenylmorpholin-4-yl)methanone
CID 134040086
2,3-dihydro-1-benzothiophen-2-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550731
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CID 95569108

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone (CID 124739031) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone is O=C([C@@H]1Cc2ccccc2S1)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone?
The InChIKey is RZLYCJDLTRLGTB-QRTARXTBSA-N. The full InChI is InChI=1S/C18H23NOS/c20-18(17-11-14-6-3-4-8-16(14)21-17)19-10-9-13-5-1-2-7-15(13)12-19/h3-4,6,8,13,15,17H,1-2,5,7,9-12H2/t13-,15-,17-/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone has a molecular weight of 301.45 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 124739031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).