1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone

C20H18N2OS — CID 2099144

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2n1)N1CCc2ccccc2C1
InChIInChI=1S/C20H18N2OS/c23-20(22-12-11-15-5-1-2-7-17(15)13-22)14-24-19-10-9-16-6-3-4-8-18(16)21-19/h1-10H,11-14H2
InChIKeyHQBFZQJTCCZUNW-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.91
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone (PubChem CID 2099144) has the molecular formula C20H18N2OS and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
PubChem CID2099144
Molecular FormulaC20H18N2OS
Molecular Weight334.44 g/mol
Exact Mass334.11
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2n1)N1CCc2ccccc2C1
InChIInChI=1S/C20H18N2OS/c23-20(22-12-11-15-5-1-2-7-17(15)13-22)14-24-19-10-9-16-6-3-4-8-18(16)21-19/h1-10H,11-14H2
InChIKeyHQBFZQJTCCZUNW-UHFFFAOYSA-N
XLogP3.91
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
CID 984030
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-quinolin-2-ylsulfanylethanone
CID 7755411
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone
CID 43812795
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone
CID 1442646
2-quinolin-2-ylsulfanylacetamide
CID 2056006
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one
CID 42888794
2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2536495
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-indol-1-ylethanone
CID 39338416
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2466012

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone (CID 2099144) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone is O=C(CSc1ccc2ccccc2n1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone?
The InChIKey is HQBFZQJTCCZUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2OS/c23-20(22-12-11-15-5-1-2-7-17(15)13-22)14-24-19-10-9-16-6-3-4-8-18(16)21-19/h1-10H,11-14H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone has a molecular weight of 334.44 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone is sourced from PubChem (CID 2099144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).