1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone

C16H17NO2S — CID 96580216

IUPAC1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2Cc3ccccc3[C@@H](O)C2)cs1
InChIInChI=1S/C16H17NO2S/c1-11(18)16-6-12(10-20-16)7-17-8-13-4-2-3-5-14(13)15(19)9-17/h2-6,10,15,19H,7-9H2,1H3/t15-/m0/s1
InChIKeyBZSMYAFCFSGPEC-HNNXBMFYSA-N
MW287.38 g/mol
LogP3.00
Rot. Bonds3

About 1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 96580216) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone
PubChem CID96580216
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2Cc3ccccc3[C@@H](O)C2)cs1
InChIInChI=1S/C16H17NO2S/c1-11(18)16-6-12(10-20-16)7-17-8-13-4-2-3-5-14(13)15(19)9-17/h2-6,10,15,19H,7-9H2,1H3/t15-/m0/s1
InChIKeyBZSMYAFCFSGPEC-HNNXBMFYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone (CID 96580216) is 1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2Cc3ccccc3[C@@H](O)C2)cs1.
What is the InChIKey of 1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is BZSMYAFCFSGPEC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11(18)16-6-12(10-20-16)7-17-8-13-4-2-3-5-14(13)15(19)9-17/h2-6,10,15,19H,7-9H2,1H3/t15-/m0/s1.
What are the key properties of 1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 287.38 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 96580216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).