(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one

C17H17NOS — CID 110298524

IUPAC(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one
SMILESC/C(=C\c1cccs1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H17NOS/c1-13(11-16-7-4-10-20-16)17(19)18-9-8-14-5-2-3-6-15(14)12-18/h2-7,10-11H,8-9,12H2,1H3/b13-11+
InChIKeyCEJPGFYBZMIITP-ACCUITESSA-N
MW283.40 g/mol
LogP3.74
Rot. Bonds2

About (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 110298524) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one
PubChem CID110298524
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one
SMILESC/C(=C\c1cccs1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H17NOS/c1-13(11-16-7-4-10-20-16)17(19)18-9-8-14-5-2-3-6-15(14)12-18/h2-7,10-11H,8-9,12H2,1H3/b13-11+
InChIKeyCEJPGFYBZMIITP-ACCUITESSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
CID 11264387
(E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 110298550
N-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110866118
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 108525679
(E)-N,N,2-trimethyl-3-thiophen-2-ylprop-2-enamide
CID 14383806
(E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one
CID 110618858
(E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one
CID 110616132
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760002
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 58790057
N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108525634

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one (CID 110298524) is (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one is C/C(=C\c1cccs1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is CEJPGFYBZMIITP-ACCUITESSA-N. The full InChI is InChI=1S/C17H17NOS/c1-13(11-16-7-4-10-20-16)17(19)18-9-8-14-5-2-3-6-15(14)12-18/h2-7,10-11H,8-9,12H2,1H3/b13-11+.
What are the key properties of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 283.40 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 110298524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).