1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one

C19H23NOS — CID 97027144

IUPAC1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
SMILESCC[C@@H]1c2ccccc2CCN1C(=O)CCCc1cccs1
InChIInChI=1S/C19H23NOS/c1-2-18-17-10-4-3-7-15(17)12-13-20(18)19(21)11-5-8-16-9-6-14-22-16/h3-4,6-7,9-10,14,18H,2,5,8,11-13H2,1H3/t18-/m1/s1
InChIKeyVAQFWPBGLUYBSI-GOSISDBHSA-N
MW313.47 g/mol
LogP4.61
Rot. Bonds5

About 1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one

1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 97027144) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID97027144
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
SMILESCC[C@@H]1c2ccccc2CCN1C(=O)CCCc1cccs1
InChIInChI=1S/C19H23NOS/c1-2-18-17-10-4-3-7-15(17)12-13-20(18)19(21)11-5-8-16-9-6-14-22-16/h3-4,6-7,9-10,14,18H,2,5,8,11-13H2,1H3/t18-/m1/s1
InChIKeyVAQFWPBGLUYBSI-GOSISDBHSA-N
XLogP4.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one (CID 97027144) is 1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one is CC[C@@H]1c2ccccc2CCN1C(=O)CCCc1cccs1.
What is the InChIKey of 1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is VAQFWPBGLUYBSI-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23NOS/c1-2-18-17-10-4-3-7-15(17)12-13-20(18)19(21)11-5-8-16-9-6-14-22-16/h3-4,6-7,9-10,14,18H,2,5,8,11-13H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one?
1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 313.47 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 97027144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).