2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone

C23H19NOS — CID 2824217

IUPAC2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone
SMILESO=C(CSC1=NCCc2ccccc21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H19NOS/c25-22(16-26-23-21-9-5-4-8-19(21)14-15-24-23)20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-13H,14-16H2
InChIKeyXIUDWPRCBDNAHW-UHFFFAOYSA-N
MW357.48 g/mol
LogP5.27
Rot. Bonds4

About 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone

2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone (PubChem CID 2824217) has the molecular formula C23H19NOS and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone
PubChem CID2824217
Molecular FormulaC23H19NOS
Molecular Weight357.48 g/mol
Exact Mass357.12
IUPAC Name2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone
SMILESO=C(CSC1=NCCc2ccccc21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H19NOS/c25-22(16-26-23-21-9-5-4-8-19(21)14-15-24-23)20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-13H,14-16H2
InChIKeyXIUDWPRCBDNAHW-UHFFFAOYSA-N
XLogP5.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
CID 2822261
1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline
CID 12746228
[2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate
CID 13180596
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-phenylethanone
CID 794515
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 602357
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile
CID 82531764
2-(3,4-dihydroisoquinolin-1-yl)acetic acid
CID 4737805
2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide
CID 2853239
1-(4-phenylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819261
1-(4-phenylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 972377
bis(3,4-dihydroisoquinolin-1-yl)methanone
CID 174753154
1-(4-phenylphenyl)-2-quinolin-8-ylsulfanylethanone
CID 2222844

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone (CID 2824217) is 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone is O=C(CSC1=NCCc2ccccc21)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone?
The InChIKey is XIUDWPRCBDNAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NOS/c25-22(16-26-23-21-9-5-4-8-19(21)14-15-24-23)20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-13H,14-16H2.
What are the key properties of 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone?
2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone has a molecular weight of 357.48 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 2824217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).